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PUBCHEM-ZINC06493950

 MMsINC code: MMs03766927
Type: Neutral
Formula: C18H14ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]nc(NC(=O)\C=C\c2ccccc2)c1
InChI:   InChI=1/C18H14ClN3O/c19-15-9-7-14(8-10-15)16-12-17(22-21-16)20-18(23)11-6-13-4-2-1-3-5-13/h1-12H,(H2,20,21,22,23)/b11-6+

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Potential Energy
Epot(MMFF94)=58.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.783 g/mol  logS: -5.73746  SlogP: 4.382  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.03313e-07  Sterimol/B1: 2.10017  Sterimol/B2: 2.10075  Sterimol/B3: 4.27014
  Sterimol/B4: 5.14169  Sterimol/L: 19.9952 
 
 Surface and Volume Properties
  Accessible surface: 578  Positive charged surface: 261.072  Negative charged surface: 316.928  Volume: 302.5
  Hydrophobic surface: 459.723  Hydrophilic surface: 118.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.