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ACROSORGANICS-ZINC00155201

 MMsINC code: MMs00005088
Type: Neutral
Formula: C13H12N2O
SMILES:   O=C(c1cc(N)c(N)cc1)c1ccccc1
InChI:   InChI=1/C13H12N2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8H,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.89945  SlogP: 2.082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301543  Sterimol/B1: 2.69882  Sterimol/B2: 2.73941  Sterimol/B3: 3.10346
  Sterimol/B4: 5.57177  Sterimol/L: 13.1414 
 
 Surface and Volume Properties
  Accessible surface: 418.967  Positive charged surface: 246.978  Negative charged surface: 171.989  Volume: 209.875
  Hydrophobic surface: 277.474  Hydrophilic surface: 141.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.