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CHEMDIV-ZINC06805338

 MMsINC code: MMs01032561
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1ccccc1CNC(=O)Cn1ncc2c1-c1c(OC2)cccc1
InChI:   InChI=1/C19H16ClN3O2/c20-16-7-3-1-5-13(16)9-21-18(24)11-23-19-14(10-22-23)12-25-17-8-4-2-6-15(17)19/h1-8,10H,9,11-12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -4.95765  SlogP: 4.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361008  Sterimol/B1: 3.02071  Sterimol/B2: 3.39438  Sterimol/B3: 4.27749
  Sterimol/B4: 6.91951  Sterimol/L: 16.4318 
 
 Surface and Volume Properties
  Accessible surface: 596.555  Positive charged surface: 349.328  Negative charged surface: 247.228  Volume: 321.875
  Hydrophobic surface: 507.995  Hydrophilic surface: 88.56
 
 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.