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MAYBRIDGE-ZINC00078954

MMsINC code: MMs02128585

Type: Neutral
Formula: C16H13ClN2O2
SMILES:   Clc1cc2ncnc(OCc3ccc(OC)cc3)c2cc1
InChI:   InChI=1/C16H13ClN2O2/c1-20-13-5-2-11(3-6-13)9-21-16-14-7-4-12(17)8-15(14)18-10-19-16/h2-8,10H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.8488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.745 g/mol  logS: -5.04863  SlogP: 4.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564225  Sterimol/B1: 2.85787  Sterimol/B2: 4.01839  Sterimol/B3: 4.61843
  Sterimol/B4: 6.1288  Sterimol/L: 17.0238 
 
 Surface and Volume Properties
  Accessible surface: 542.346  Positive charged surface: 321.11  Negative charged surface: 215.835  Volume: 273.125
  Hydrophobic surface: 455.246  Hydrophilic surface: 87.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.