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PUBCHEM-ZINC01558116

 MMsINC code: MMs02814433
Type: Neutral
Formula: C9H8N6O
SMILES:   o1cccc1Cn1nnc2c1ncnc2N
InChI:   InChI=1/C9H8N6O/c10-8-7-9(12-5-11-8)15(14-13-7)4-6-2-1-3-16-6/h1-3,5H,4H2,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=38.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.204 g/mol  logS: -2.26964  SlogP: 0.7112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125332  Sterimol/B1: 2.16441  Sterimol/B2: 3.91261  Sterimol/B3: 4.55611
  Sterimol/B4: 4.77493  Sterimol/L: 12.4919 
 
 Surface and Volume Properties
  Accessible surface: 405.242  Positive charged surface: 243.652  Negative charged surface: 161.59  Volume: 186.875
  Hydrophobic surface: 202.973  Hydrophilic surface: 202.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.