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PUBCHEM-ZINC03121588

 MMsINC code: MMs02996448
Type: Neutral
Formula: C8H8Cl3N3
SMILES:   ClC(Cl)(Cl)\C=N\c1nc(cc(n1)C)C
InChI:   InChI=1/C8H8Cl3N3/c1-5-3-6(2)14-7(13-5)12-4-8(9,10)11/h3-4H,1-2H3/b12-4+

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Potential Energy
Epot(MMFF94)=20.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.532 g/mol  logS: -4.08086  SlogP: 3.58584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445722  Sterimol/B1: 2.01983  Sterimol/B2: 3.51586  Sterimol/B3: 3.51655
  Sterimol/B4: 7.17601  Sterimol/L: 12.2546 
 
 Surface and Volume Properties
  Accessible surface: 448.065  Positive charged surface: 179.821  Negative charged surface: 268.244  Volume: 205.875
  Hydrophobic surface: 220.606  Hydrophilic surface: 227.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.