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MAYBRIDGE-ZINC01030340

 MMsINC code: MMs02149374
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cccc(Oc2ccccc2)c1CNC(=O)c1ncc(nc1)C
InChI:   InChI=1/C19H16ClN3O2/c1-13-10-22-17(12-21-13)19(24)23-11-15-16(20)8-5-9-18(15)25-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -3.76594  SlogP: 4.42712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110252  Sterimol/B1: 2.98746  Sterimol/B2: 3.66705  Sterimol/B3: 5.24837
  Sterimol/B4: 8.0638  Sterimol/L: 16.45 
 
 Surface and Volume Properties
  Accessible surface: 614.258  Positive charged surface: 363.181  Negative charged surface: 251.076  Volume: 326.875
  Hydrophobic surface: 538.915  Hydrophilic surface: 75.343
 
 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.