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IBS-ZINC05209212

 MMsINC code: MMs01931112
Type: Neutral
Formula: C20H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1c2n(nc1C)C(=O)C=C(N2)c1ccc(OC)cc1
InChI:   InChI=1/C20H16ClN3O2/c1-12-19(14-3-7-15(21)8-4-14)20-22-17(11-18(25)24(20)23-12)13-5-9-16(26-2)10-6-13/h3-11,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.82 g/mol  logS: -6.22251  SlogP: 4.62732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368609  Sterimol/B1: 3.35156  Sterimol/B2: 3.47403  Sterimol/B3: 4.85245
  Sterimol/B4: 8.78233  Sterimol/L: 15.8599 
 
 Surface and Volume Properties
  Accessible surface: 607.651  Positive charged surface: 314.054  Negative charged surface: 293.597  Volume: 333.5
  Hydrophobic surface: 526.756  Hydrophilic surface: 80.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.