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CHEMDIV-ZINC06821953

 MMsINC code: MMs01044154
Type: Neutral
Formula: C12H11N3O2
SMILES:   o1c(nnc1C(=O)NC1CC1)-c1ccccc1
InChI:   InChI=1/C12H11N3O2/c16-10(13-9-6-7-9)12-15-14-11(17-12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)

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Potential Energy
Epot(MMFF94)=55.7158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.239 g/mol  logS: -3.88224  SlogP: 1.6288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149338  Sterimol/B1: 2.7325  Sterimol/B2: 2.92053  Sterimol/B3: 3.57682
  Sterimol/B4: 3.97289  Sterimol/L: 16.0666 
 
 Surface and Volume Properties
  Accessible surface: 466.868  Positive charged surface: 255.1  Negative charged surface: 211.767  Volume: 214.125
  Hydrophobic surface: 296.182  Hydrophilic surface: 170.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.