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IFLAB-ZINC02691598

 MMsINC code: MMs01993922
Type: Neutral
Formula: C15H9ClN4O
SMILES:   Clc1cc(ccc1)-c1nnn-2c1NC(=O)c1c-2cccc1
InChI:   InChI=1/C15H9ClN4O/c16-10-5-3-4-9(8-10)13-14-17-15(21)11-6-1-2-7-12(11)20(14)19-18-13/h1-8H,(H,17,21)

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Potential Energy
Epot(MMFF94)=75.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.717 g/mol  logS: -4.82427  SlogP: 3.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166137  Sterimol/B1: 2.48175  Sterimol/B2: 3.21485  Sterimol/B3: 4.3785
  Sterimol/B4: 4.71206  Sterimol/L: 15.0922 
 
 Surface and Volume Properties
  Accessible surface: 488.438  Positive charged surface: 190.144  Negative charged surface: 298.293  Volume: 256.5
  Hydrophobic surface: 389.428  Hydrophilic surface: 99.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.