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PUBCHEM-ZINC02506724

 MMsINC code: MMs02890547
Type: Neutral
Formula: C11H7Cl3N4
SMILES:   Clc1cc(Cl)cc(Cl)c1-n1nc(C)c(C#N)c1N
InChI:   InChI=1/C11H7Cl3N4/c1-5-7(4-15)11(16)18(17-5)10-8(13)2-6(12)3-9(10)14/h2-3H,16H2,1H3

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Potential Energy
Epot(MMFF94)=73.5933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.564 g/mol  logS: -4.43812  SlogP: 3.5948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824645  Sterimol/B1: 2.84941  Sterimol/B2: 3.17814  Sterimol/B3: 4.17638
  Sterimol/B4: 5.74589  Sterimol/L: 13.9901 
 
 Surface and Volume Properties
  Accessible surface: 470.582  Positive charged surface: 169.314  Negative charged surface: 301.268  Volume: 240
  Hydrophobic surface: 349.886  Hydrophilic surface: 120.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.