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NCID-ZINC01727256

 MMsINC code: MMs02350846
Type: Neutral
Formula: C19H13NO
SMILES:   O=C/1Nc2c(ccc3c2cccc3)\C\1=C/c1ccccc1
InChI:   InChI=1/C19H13NO/c21-19-17(12-13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)18(16)20-19/h1-12H,(H,20,21)/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.319 g/mol  logS: -5.87056  SlogP: 4.3325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407276  Sterimol/B1: 2.91122  Sterimol/B2: 3.05862  Sterimol/B3: 3.22285
  Sterimol/B4: 7.63431  Sterimol/L: 14.3478 
 
 Surface and Volume Properties
  Accessible surface: 485.065  Positive charged surface: 254.431  Negative charged surface: 220.112  Volume: 268
  Hydrophobic surface: 410.827  Hydrophilic surface: 74.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.