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NCID-ZINC04430785

 MMsINC code: MMs02388470
Type: Neutral
Formula: C11H10N6O
SMILES:   O(Cc1ccccc1)c1nc(nc2n[nH]nc12)N
InChI:   InChI=1/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=35.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.242 g/mol  logS: -3.27618  SlogP: 1.1755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802153  Sterimol/B1: 3.61721  Sterimol/B2: 3.61767  Sterimol/B3: 4.86781
  Sterimol/B4: 5.08902  Sterimol/L: 13.6865 
 
 Surface and Volume Properties
  Accessible surface: 462.485  Positive charged surface: 285.446  Negative charged surface: 177.039  Volume: 212.125
  Hydrophobic surface: 219.407  Hydrophilic surface: 243.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.