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AURORAFEINCHEMIE-ZINC06665226

 MMsINC code: MMs00477719
Type: Neutral
Formula: C23H18ClN3O
SMILES:   Clc1ccc(cc1)-c1nn(-c2ccccc2)c(\N=C\c2cc(OC)ccc2)c1
InChI:   InChI=1/C23H18ClN3O/c1-28-21-9-5-6-17(14-21)16-25-23-15-22(18-10-12-19(24)13-11-18)26-27(23)20-7-3-2-4-8-20/h2-16H,1H3/b25-16+

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Potential Energy
Epot(MMFF94)=116.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.87 g/mol  logS: -6.95464  SlogP: 5.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111813  Sterimol/B1: 2.62498  Sterimol/B2: 2.92566  Sterimol/B3: 3.84219
  Sterimol/B4: 10.4693  Sterimol/L: 18.641 
 
 Surface and Volume Properties
  Accessible surface: 676.383  Positive charged surface: 353.25  Negative charged surface: 323.133  Volume: 372.375
  Hydrophobic surface: 634.166  Hydrophilic surface: 42.217
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.