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CHEMBRIDGE-ZINC00142391

MMsINC code: MMs00591164

Type: Neutral
Formula: C11H12N2O
SMILES:   O\N=C(/C)\c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C11H12N2O/c1-7-11(8(2)13-14)9-5-3-4-6-10(9)12-7/h3-6,12,14H,1-2H3/b13-8-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.11566  SlogP: 2.67452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195177  Sterimol/B1: 2.45605  Sterimol/B2: 3.44293  Sterimol/B3: 4.5437
  Sterimol/B4: 6.14505  Sterimol/L: 10.7329 
 
 Surface and Volume Properties
  Accessible surface: 398.938  Positive charged surface: 238.925  Negative charged surface: 156.988  Volume: 191
  Hydrophobic surface: 304.695  Hydrophilic surface: 94.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.