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KEYORGANICS-ZINC01399861

 MMsINC code: MMs02105747
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1N1C=CCCC1=O
InChI:   InChI=1/C14H12ClN3O/c15-11-6-4-10(5-7-11)14-12(9-16-17-14)18-8-2-1-3-13(18)19/h2,4-9H,1,3H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=81.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -3.23174  SlogP: 3.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155333  Sterimol/B1: 3.56113  Sterimol/B2: 4.35709  Sterimol/B3: 5.44696
  Sterimol/B4: 5.75384  Sterimol/L: 12.2884 
 
 Surface and Volume Properties
  Accessible surface: 468.196  Positive charged surface: 238.167  Negative charged surface: 230.029  Volume: 246.75
  Hydrophobic surface: 342.703  Hydrophilic surface: 125.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.