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CHEMDIV-ZINC06942277

 MMsINC code: MMs01066556
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C18H16ClN3O2/c1-24-15-8-2-12(3-9-15)11-20-18(23)17-10-16(21-22-17)13-4-6-14(19)7-5-13/h2-10H,11H2,1H3,(H,20,23)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.798 g/mol  logS: -5.06772  SlogP: 3.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288612  Sterimol/B1: 2.54492  Sterimol/B2: 2.97196  Sterimol/B3: 4.52839
  Sterimol/B4: 6.0854  Sterimol/L: 21.3306 
 
 Surface and Volume Properties
  Accessible surface: 607.997  Positive charged surface: 335.606  Negative charged surface: 272.39  Volume: 315.25
  Hydrophobic surface: 486.26  Hydrophilic surface: 121.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.