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CHEMDIV-ZINC00065038

MMsINC code: MMs00830345

Type: Neutral
Formula: C20H14ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(Nc2ccc(O)cc2)c2c(n1)cccc2
InChI:   InChI=1/C20H14ClN3O/c21-14-7-5-13(6-8-14)19-23-18-4-2-1-3-17(18)20(24-19)22-15-9-11-16(25)12-10-15/h1-12,25H,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.805 g/mol  logS: -7.124  SlogP: 5.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260103  Sterimol/B1: 2.52579  Sterimol/B2: 2.73159  Sterimol/B3: 2.90445
  Sterimol/B4: 12.1231  Sterimol/L: 14.6588 
 
 Surface and Volume Properties
  Accessible surface: 572.176  Positive charged surface: 276.837  Negative charged surface: 284.525  Volume: 319.125
  Hydrophobic surface: 480.597  Hydrophilic surface: 91.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.