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CHEMSTAR-ZINC01081644

 MMsINC code: MMs01077240
Type: Neutral
Formula: C19H14ClN3O2
SMILES:   Clc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ncccc1
InChI:   InChI=1/C19H14ClN3O2/c20-15-9-3-1-7-13(15)18(24)22-16-10-4-2-8-14(16)19(25)23-17-11-5-6-12-21-17/h1-12H,(H,22,24)(H,21,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.793 g/mol  logS: -5.11227  SlogP: 4.2396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140118  Sterimol/B1: 2.45167  Sterimol/B2: 2.64751  Sterimol/B3: 3.42182
  Sterimol/B4: 9.73479  Sterimol/L: 16.137 
 
 Surface and Volume Properties
  Accessible surface: 587.467  Positive charged surface: 314.687  Negative charged surface: 272.78  Volume: 315.625
  Hydrophobic surface: 525.58  Hydrophilic surface: 61.887
 
 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.