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MAYBRIDGE-ZINC00153117

 MMsINC code: MMs02142284
Type: Neutral
Formula: C19H13ClN2O2
SMILES:   Clc1cc2C=C(COc2cc1)C(=O)Nc1nc2c(cc1)cccc2
InChI:   InChI=1/C19H13ClN2O2/c20-15-6-7-17-13(10-15)9-14(11-24-17)19(23)22-18-8-5-12-3-1-2-4-16(12)21-18/h1-10H,11H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.778 g/mol  logS: -5.70359  SlogP: 4.3027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0044341  Sterimol/B1: 2.36513  Sterimol/B2: 2.82943  Sterimol/B3: 3.68186
  Sterimol/B4: 5.45534  Sterimol/L: 18.505 
 
 Surface and Volume Properties
  Accessible surface: 570.464  Positive charged surface: 282.323  Negative charged surface: 282.605  Volume: 303
  Hydrophobic surface: 491.115  Hydrophilic surface: 79.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.