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ASINEX-ZINC00410958

 MMsINC code: MMs00128693
Type: Neutral
Formula: C17H14ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=O)c2ccccc2C)c1
InChI:   InChI=1/C17H14ClN3O/c1-11-4-2-3-5-14(11)17(22)19-16-10-15(20-21-16)12-6-8-13(18)9-7-12/h2-10H,1H3,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=94.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.772 g/mol  logS: -5.70556  SlogP: 4.29082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296781  Sterimol/B1: 2.09346  Sterimol/B2: 2.28821  Sterimol/B3: 2.48754
  Sterimol/B4: 7.28779  Sterimol/L: 18.1081 
 
 Surface and Volume Properties
  Accessible surface: 546.444  Positive charged surface: 264.92  Negative charged surface: 281.524  Volume: 289.125
  Hydrophobic surface: 457.895  Hydrophilic surface: 88.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.