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PUBCHEM-ZINC05011242

 MMsINC code: MMs03189135
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)=146.269 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: 0.142879  Sterimol/B1: 2.35914  Sterimol/B2: 4.0584  Sterimol/B3: 4.40451
  Sterimol/B4: 8.55916  Sterimol/L: 13.6261 
 
 Surface and Volume Properties
  Accessible surface: 510.142  Positive charged surface: 376.433  Negative charged surface: 127.569  Volume: 271.625
  Hydrophobic surface: 135.971  Hydrophilic surface: 374.171
 
 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: no related molecules available.