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ASINEX-ZINC00287722

MMsINC code: MMs00109494

Type: Neutral
Formula: C12H14N2O
SMILES:   O=CNC(Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C12H14N2O/c1-9(14-8-15)6-10-7-13-12-5-3-2-4-11(10)12/h2-5,7-9,13H,6H2,1H3,(H,14,15)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=26.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.257 g/mol  logS: -2.10587  SlogP: 1.84487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159776  Sterimol/B1: 2.96776  Sterimol/B2: 3.10079  Sterimol/B3: 4.67845
  Sterimol/B4: 5.52883  Sterimol/L: 11.6994 
 
 Surface and Volume Properties
  Accessible surface: 417.72  Positive charged surface: 266.177  Negative charged surface: 147.827  Volume: 206.125
  Hydrophobic surface: 284.223  Hydrophilic surface: 133.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.