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MAYBRIDGE-ZINC04095812

 MMsINC code: MMs02162475
Type: Neutral
Formula: C12H8N2O2
SMILES:   O1C2=CC(=O)C(N)=CC2=Nc2c1cccc2
InChI:   InChI=1/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2

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Potential Energy
Epot(MMFF94)=64.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.208 g/mol  logS: -3.67424  SlogP: 1.4607  Reactive groups: 1
 
 Topological Properties
  Globularity: 6.40615e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 3.13816
  Sterimol/B4: 5.21334  Sterimol/L: 13.0531 
 
 Surface and Volume Properties
  Accessible surface: 396.358  Positive charged surface: 222.774  Negative charged surface: 173.585  Volume: 191.75
  Hydrophobic surface: 279.426  Hydrophilic surface: 116.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.