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IFLAB-ZINC04248579

 MMsINC code: MMs02029258
Type: Neutral
Formula: C13H8ClN3O
SMILES:   Clc1ccc(cc1)C(=O)c1n2C=CC=Nc2nc1
InChI:   InChI=1/C13H8ClN3O/c14-10-4-2-9(3-5-10)12(18)11-8-16-13-15-6-1-7-17(11)13/h1-8H

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Potential Energy
Epot(MMFF94)=75.0181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.68 g/mol  logS: -4.02312  SlogP: 2.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156418  Sterimol/B1: 2.31576  Sterimol/B2: 2.83911  Sterimol/B3: 3.01224
  Sterimol/B4: 4.78708  Sterimol/L: 15.435 
 
 Surface and Volume Properties
  Accessible surface: 437.4  Positive charged surface: 210.578  Negative charged surface: 226.822  Volume: 224.625
  Hydrophobic surface: 323.625  Hydrophilic surface: 113.775
 
 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.