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CHEMDIV-ZINC06942298

 MMsINC code: MMs01066566
Type: Neutral
Formula: C18H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCc1ccccc1OC
InChI:   InChI=1/C18H16ClN3O2/c1-24-17-5-3-2-4-13(17)11-20-18(23)16-10-15(21-22-16)12-6-8-14(19)9-7-12/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)=53.626 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: 0.065533  Sterimol/B1: 2.06776  Sterimol/B2: 2.27661  Sterimol/B3: 4.98969
  Sterimol/B4: 6.77177  Sterimol/L: 19.5274 
 
 Surface and Volume Properties
  Accessible surface: 609.364  Positive charged surface: 334.99  Negative charged surface: 274.374  Volume: 314.75
  Hydrophobic surface: 495.089  Hydrophilic surface: 114.275
 
 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.