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MAYBRIDGE-ZINC00110340

 MMsINC code: MMs02133322
Type: Neutral
Formula: C14H12N2O
SMILES:   O(C)c1cc2c(cc(cc2)-c2[nH]ncc2)cc1
InChI:   InChI=1/C14H12N2O/c1-17-13-5-4-10-8-12(3-2-11(10)9-13)14-6-7-15-16-14/h2-9H,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.263 g/mol  logS: -4.14436  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00418933  Sterimol/B1: 2.37428  Sterimol/B2: 2.37485  Sterimol/B3: 3.68851
  Sterimol/B4: 4.669  Sterimol/L: 15.9102 
 
 Surface and Volume Properties
  Accessible surface: 445.28  Positive charged surface: 273.842  Negative charged surface: 159.51  Volume: 222.875
  Hydrophobic surface: 372.595  Hydrophilic surface: 72.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.