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ENAMINE-ZINC03321653

 MMsINC code: MMs01370492
Type: Neutral
Formula: C17H11ClN4O
SMILES:   Clc1cc(ccc1)C=1NC(=O)c2c(n(nc2)-c2ccccc2)N=1
InChI:   InChI=1/C17H11ClN4O/c18-12-6-4-5-11(9-12)15-20-16-14(17(23)21-15)10-19-22(16)13-7-2-1-3-8-13/h1-10H,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=77.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.755 g/mol  logS: -5.15881  SlogP: 3.3474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195848  Sterimol/B1: 2.69238  Sterimol/B2: 2.73198  Sterimol/B3: 2.78173
  Sterimol/B4: 8.39217  Sterimol/L: 15.8079 
 
 Surface and Volume Properties
  Accessible surface: 535.071  Positive charged surface: 243.181  Negative charged surface: 291.891  Volume: 283.625
  Hydrophobic surface: 445.094  Hydrophilic surface: 89.977
 
 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.