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PUBCHEM-ZINC00166063

 MMsINC code: MMs02636088
Type: Neutral
Formula: C12H10Cl3N3
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(cc1N)C1CC1
InChI:   InChI=1/C12H10Cl3N3/c13-7-3-8(14)12(9(15)4-7)18-11(16)5-10(17-18)6-1-2-6/h3-6H,1-2,16H2

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Potential Energy
Epot(MMFF94)=76.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.592 g/mol  logS: -4.38869  SlogP: 4.2921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875083  Sterimol/B1: 2.7263  Sterimol/B2: 4.07576  Sterimol/B3: 4.7119
  Sterimol/B4: 4.7825  Sterimol/L: 14.9719 
 
 Surface and Volume Properties
  Accessible surface: 486.276  Positive charged surface: 195.545  Negative charged surface: 290.732  Volume: 251.5
  Hydrophobic surface: 384.607  Hydrophilic surface: 101.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.