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PUBCHEM-ZINC03676782

 MMsINC code: MMs03038957
Type: Neutral
Formula: C10H9ClIN3
SMILES:   Ic1c([nH]nc1N)-c1cc(ccc1Cl)C
InChI:   InChI=1/C10H9ClIN3/c1-5-2-3-7(11)6(4-5)9-8(12)10(13)15-14-9/h2-4H,1H3,(H3,13,14,15)

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Potential Energy
Epot(MMFF94)=35.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.56 g/mol  logS: -4.44797  SlogP: 3.22532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846219  Sterimol/B1: 2.26867  Sterimol/B2: 3.79049  Sterimol/B3: 3.95079
  Sterimol/B4: 6.1403  Sterimol/L: 12.6057 
 
 Surface and Volume Properties
  Accessible surface: 434.619  Positive charged surface: 203.292  Negative charged surface: 231.327  Volume: 220.875
  Hydrophobic surface: 305.497  Hydrophilic surface: 129.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.