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ASINEX-ZINC00028527

 MMsINC code: MMs00059562
Type: Neutral
Formula: C10H8ClN3O
SMILES:   Clc1ccccc1NC(=O)c1n[nH]cc1
InChI:   InChI=1/C10H8ClN3O/c11-7-3-1-2-4-8(7)13-10(15)9-5-6-12-14-9/h1-6H,(H,12,14)(H,13,15)

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Potential Energy
Epot(MMFF94)=58.3016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.647 g/mol  logS: -2.67812  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010135  Sterimol/B1: 2.11536  Sterimol/B2: 2.50004  Sterimol/B3: 2.73233
  Sterimol/B4: 6.28579  Sterimol/L: 13.6479 
 
 Surface and Volume Properties
  Accessible surface: 406.731  Positive charged surface: 191.351  Negative charged surface: 215.38  Volume: 192.375
  Hydrophobic surface: 277.905  Hydrophilic surface: 128.826
 
 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.