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CHEMBLOCK-ZINC04625670

 MMsINC code: MMs00565517
Type: Neutral
Formula: C10H8ClN3O
SMILES:   Clc1cc(NC(=O)c2nc[nH]c2)ccc1
InChI:   InChI=1/C10H8ClN3O/c11-7-2-1-3-8(4-7)14-10(15)9-5-12-6-13-9/h1-6H,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=44.8167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.647 g/mol  logS: -2.8463  SlogP: 2.3154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144219  Sterimol/B1: 2.16825  Sterimol/B2: 2.70556  Sterimol/B3: 2.83449
  Sterimol/B4: 5.94755  Sterimol/L: 13.3305 
 
 Surface and Volume Properties
  Accessible surface: 414.02  Positive charged surface: 225.55  Negative charged surface: 188.47  Volume: 191.875
  Hydrophobic surface: 304.375  Hydrophilic surface: 109.645
 
 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.