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SIAL-ZINC04517377

 MMsINC code: MMs03916342
Type: Neutral
Formula: C20H25N10O8P
SMILES:   P(OC1CC(OC1CO)n1c2ncnc(N)c2nc1)(OCC1OC(n2c3ncnc(N)c3nc2)CC1O
)(O)=O
InChI:   InChI=1/C20H25N10O8P/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(32)12(37-13)4-35-39(33,34)38-10-2-14(36-11(10)3-31)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31-32H,1-4H2,(H,33,34)(H2,21,23,25)(H2,22,24,26)/t9-,10+,11+,12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.456 g/mol  logS: -3.47874  SlogP: -1.6182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117382  Sterimol/B1: 3.66782  Sterimol/B2: 3.7893  Sterimol/B3: 6.46949
  Sterimol/B4: 9.23883  Sterimol/L: 19.5366 
 
 Surface and Volume Properties
  Accessible surface: 834.188  Positive charged surface: 621.982  Negative charged surface: 212.206  Volume: 456.375
  Hydrophobic surface: 325.469  Hydrophilic surface: 508.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 14  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03916343
SIAL-ZINC04517377