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NCID-ZINC01569607

 MMsINC code: MMs02230207
Type: Neutral
Formula: C13H12N2O
SMILES:   OC1c2cc(N)ccc2-c2c1cc(N)cc2
InChI:   InChI=1/C13H12N2O/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6,13,16H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -3.14644  SlogP: 2.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120508  Sterimol/B1: 2.62659  Sterimol/B2: 2.68532  Sterimol/B3: 2.81577
  Sterimol/B4: 5.77058  Sterimol/L: 13.5738 
 
 Surface and Volume Properties
  Accessible surface: 416.554  Positive charged surface: 259.621  Negative charged surface: 145.132  Volume: 205.875
  Hydrophobic surface: 248.964  Hydrophilic surface: 167.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.