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PUBCHEM-ZINC00478050

 MMsINC code: MMs02688702
Type: Neutral
Formula: C19H15ClN2O2
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H15ClN2O2/c1-13-2-4-15(5-3-13)19(23)22-21-12-17-10-11-18(24-17)14-6-8-16(20)9-7-14/h2-12H,1H3,(H,22,23)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.794 g/mol  logS: -6.89311  SlogP: 4.67232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00139721  Sterimol/B1: 2.10383  Sterimol/B2: 2.51219  Sterimol/B3: 4.70863
  Sterimol/B4: 5.55522  Sterimol/L: 20.6853 
 
 Surface and Volume Properties
  Accessible surface: 623.665  Positive charged surface: 308.261  Negative charged surface: 315.404  Volume: 316
  Hydrophobic surface: 536.269  Hydrophilic surface: 87.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.