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MAYBRIDGE-ZINC00136040

 MMsINC code: MMs02138314
Type: Neutral
Formula: C15H13NO
SMILES:   O1N=C(CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H13NO/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,15H,11H2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.275 g/mol  logS: -3.716  SlogP: 3.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643266  Sterimol/B1: 2.70518  Sterimol/B2: 3.69267  Sterimol/B3: 3.74898
  Sterimol/B4: 4.3781  Sterimol/L: 15.108 
 
 Surface and Volume Properties
  Accessible surface: 455.108  Positive charged surface: 243.745  Negative charged surface: 211.363  Volume: 230.875
  Hydrophobic surface: 412.163  Hydrophilic surface: 42.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.