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PUBCHEM-ZINC05818911

 MMsINC code: MMs03398090
Type: Neutral
Formula: C11H7Cl2N3
SMILES:   Clc1cc(ccc1Cl)-c1n[nH]c(c1)CC#N
InChI:   InChI=1/C11H7Cl2N3/c12-9-2-1-7(5-10(9)13)11-6-8(3-4-14)15-16-11/h1-2,5-6H,3H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=43.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.104 g/mol  logS: -4.25  SlogP: 3.44955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032049  Sterimol/B1: 2.50285  Sterimol/B2: 2.61573  Sterimol/B3: 3.82357
  Sterimol/B4: 6.29294  Sterimol/L: 14.2708 
 
 Surface and Volume Properties
  Accessible surface: 440.425  Positive charged surface: 185.715  Negative charged surface: 254.71  Volume: 213.625
  Hydrophobic surface: 288.731  Hydrophilic surface: 151.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.