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PUBCHEM-ZINC05285123

 MMsINC code: MMs03232921
Type: Neutral
Formula: C10H12ClN3
SMILES:   ClC(n1nc2c(n1)cccc2)C(C)C
InChI:   InChI=1/C10H12ClN3/c1-7(2)10(11)14-12-8-5-3-4-6-9(8)13-14/h3-7,10H,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.68 g/mol  logS: -2.42743  SlogP: 2.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626218  Sterimol/B1: 2.33275  Sterimol/B2: 2.53492  Sterimol/B3: 4.82461
  Sterimol/B4: 5.29039  Sterimol/L: 12.5819 
 
 Surface and Volume Properties
  Accessible surface: 409.976  Positive charged surface: 220.682  Negative charged surface: 189.294  Volume: 197.125
  Hydrophobic surface: 277.366  Hydrophilic surface: 132.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.