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ENAMINE-ZINC00213597

 MMsINC code: MMs01226919
Type: Neutral
Formula: C15H10ClN3O
SMILES:   Clc1ccc(NC(=O)c2nc3c(nc2)cccc3)cc1
InChI:   InChI=1/C15H10ClN3O/c16-10-5-7-11(8-6-10)18-15(20)14-9-17-12-3-1-2-4-13(12)19-14/h1-9H,(H,18,20)

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Potential Energy
Epot(MMFF94)=92.9914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.718 g/mol  logS: -3.54128  SlogP: 3.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102987  Sterimol/B1: 2.55082  Sterimol/B2: 2.59775  Sterimol/B3: 3.58327
  Sterimol/B4: 4.77787  Sterimol/L: 17.4222 
 
 Surface and Volume Properties
  Accessible surface: 497.148  Positive charged surface: 252.083  Negative charged surface: 245.064  Volume: 252.375
  Hydrophobic surface: 416.347  Hydrophilic surface: 80.801
 
 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.