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PUBCHEM-ZINC05011243

 MMsINC code: MMs03189136
Type: Neutral
Formula: C12H15N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N)c2c(C#N)c1NN
InChI:   InChI=1/C12H15N7O4/c13-1-4-6-9(14)16-3-17-11(6)19(10(4)18-15)12-8(22)7(21)5(2-20)23-12/h3,5,7-8,12,18,20-22H,2,15H2,(H2,14,16,17)/t5-,7+,8+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.297 g/mol  logS: -1.66844  SlogP: -2.12222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074594  Sterimol/B1: 2.3387  Sterimol/B2: 3.29016  Sterimol/B3: 3.52542
  Sterimol/B4: 8.51462  Sterimol/L: 12.8013 
 
 Surface and Volume Properties
  Accessible surface: 490.491  Positive charged surface: 349.833  Negative charged surface: 134.526  Volume: 268.875
  Hydrophobic surface: 121.209  Hydrophilic surface: 369.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03189137
PUBCHEM-ZINC05011243