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NCID-ZINC01694083

MMsINC code: MMs02325421

Type: Neutral
Formula: C7H6ClN3O
SMILES:   ClCc1c2c([nH]c1)N=CNC2=O
InChI:   InChI=1/C7H6ClN3O/c8-1-4-2-9-6-5(4)7(12)11-3-10-6/h2-3H,1H2,(H2,9,10,11,12)

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Potential Energy
Epot(MMFF94)=11.2813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.598 g/mol  logS: -1.58105  SlogP: 1.4231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406171  Sterimol/B1: 2.13254  Sterimol/B2: 2.94723  Sterimol/B3: 3.62166
  Sterimol/B4: 5.49268  Sterimol/L: 10.2113 
 
 Surface and Volume Properties
  Accessible surface: 337.85  Positive charged surface: 183.27  Negative charged surface: 154.58  Volume: 151.625
  Hydrophobic surface: 95.7363  Hydrophilic surface: 242.1137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.