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SIAL-ZINC04517725

 MMsINC code: MMs03916409
Type: Neutral
Formula: C14H18N5O7P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3)C2OC(=O)CCC)CO1)(O)=O
InChI:   InChI=1/C14H18N5O7P/c1-2-3-8(20)25-11-10-7(4-23-27(21,22)26-10)24-14(11)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14H,2-4H2,1H3,(H,21,22)(H2,15,16,17)/t7-,10-,11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.3 g/mol  logS: -2.78188  SlogP: -0.4411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136869  Sterimol/B1: 2.32439  Sterimol/B2: 3.46496  Sterimol/B3: 4.72135
  Sterimol/B4: 7.69896  Sterimol/L: 14.1305 
 
 Surface and Volume Properties
  Accessible surface: 565.964  Positive charged surface: 383.558  Negative charged surface: 182.406  Volume: 319.875
  Hydrophobic surface: 258.783  Hydrophilic surface: 307.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03916410
SIAL-ZINC04517725