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PUBCHEM-ZINC05963464

 MMsINC code: MMs03463851
Type: Neutral
Formula: C11H15ClN4
SMILES:   Clc1ccc(cc1)/C(=N/N\C(=N/C)\N)/CC
InChI:   InChI=1/C11H15ClN4/c1-3-10(15-16-11(13)14-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3,(H3,13,14,16)/b15-10-

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Potential Energy
Epot(MMFF94)=53.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.722 g/mol  logS: -3.05445  SlogP: 1.9882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812655  Sterimol/B1: 2.16803  Sterimol/B2: 2.47935  Sterimol/B3: 3.91031
  Sterimol/B4: 8.81206  Sterimol/L: 13.0155 
 
 Surface and Volume Properties
  Accessible surface: 472.786  Positive charged surface: 290.613  Negative charged surface: 182.173  Volume: 230.25
  Hydrophobic surface: 362.04  Hydrophilic surface: 110.746
 
 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.