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PUBCHEM-ZINC00124034

 MMsINC code: MMs02634067
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1ccc(\N=C\c2n(ncc2C(OC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C18H14ClN3O2/c1-24-18(23)16-11-21-22(15-5-3-2-4-6-15)17(16)12-20-14-9-7-13(19)8-10-14/h2-12H,1H3/b20-12+

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Potential Energy
Epot(MMFF94)=95.2614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -4.73247  SlogP: 4.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054336  Sterimol/B1: 2.54802  Sterimol/B2: 2.98608  Sterimol/B3: 3.09326
  Sterimol/B4: 11.6096  Sterimol/L: 13.6449 
 
 Surface and Volume Properties
  Accessible surface: 591.885  Positive charged surface: 332.2  Negative charged surface: 259.685  Volume: 310.75
  Hydrophobic surface: 535.807  Hydrophilic surface: 56.078
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.