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NCID-ZINC01671925

 MMsINC code: MMs02308035
Type: Neutral
Formula: C10H8ClN3O
SMILES:   Clc1ccccc1NC(=O)n1ccnc1
InChI:   InChI=1/C10H8ClN3O/c11-8-3-1-2-4-9(8)13-10(15)14-6-5-12-7-14/h1-7H,(H,13,15)

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Potential Energy
Epot(MMFF94)=61.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.647 g/mol  logS: -2.66979  SlogP: 2.6167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113742  Sterimol/B1: 2.18859  Sterimol/B2: 2.50609  Sterimol/B3: 2.7432
  Sterimol/B4: 6.30909  Sterimol/L: 13.4903 
 
 Surface and Volume Properties
  Accessible surface: 400.94  Positive charged surface: 212.115  Negative charged surface: 188.826  Volume: 193.375
  Hydrophobic surface: 326.001  Hydrophilic surface: 74.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.