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SIAL-ZINC04533500

 MMsINC code: MMs03918735
Type: Neutral
Formula: C12H14N5O7P
SMILES:   P(OCC1OC(n2c3N=Cn4c(ncc4)-c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C12H14N5O7P/c18-8-6(3-23-25(20,21)22)24-12(9(8)19)17-5-14-7-10-13-1-2-16(10)4-15-11(7)17/h1-2,4-6,8-9,12,18-19H,3H2,(H2,20,21,22)/t6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.246 g/mol  logS: -1.25595  SlogP: -1.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520541  Sterimol/B1: 2.6003  Sterimol/B2: 2.79631  Sterimol/B3: 4.17799
  Sterimol/B4: 6.88382  Sterimol/L: 16.5216 
 
 Surface and Volume Properties
  Accessible surface: 566.443  Positive charged surface: 377.95  Negative charged surface: 188.493  Volume: 287
  Hydrophobic surface: 217.826  Hydrophilic surface: 348.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03918736
SIAL-ZINC04533500