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PUBCHEM-ZINC00226224

 MMsINC code: MMs02642372
Type: Neutral
Formula: C20H14ClN3O
SMILES:   Clc1cc(\C=N\c2cc3nc([nH]c3cc2)-c2ccccc2)c(O)cc1
InChI:   InChI=1/C20H14ClN3O/c21-15-6-9-19(25)14(10-15)12-22-16-7-8-17-18(11-16)24-20(23-17)13-4-2-1-3-5-13/h1-12,25H,(H,23,24)/b22-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.805 g/mol  logS: -6.78732  SlogP: 5.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145408  Sterimol/B1: 3.33273  Sterimol/B2: 3.34337  Sterimol/B3: 3.50676
  Sterimol/B4: 5.42955  Sterimol/L: 20.352 
 
 Surface and Volume Properties
  Accessible surface: 606.865  Positive charged surface: 308.539  Negative charged surface: 298.325  Volume: 321.625
  Hydrophobic surface: 520.977  Hydrophilic surface: 85.888
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.