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PUBCHEM-ZINC01410789

 MMsINC code: MMs02801987
Type: Neutral
Formula: C10H6Cl2N2O2
SMILES:   Clc1cc(cc(Cl)c1O)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C10H6Cl2N2O2/c11-7-2-5(3-8(12)9(7)15)1-6(4-13)10(14)16/h1-3,15H,(H2,14,16)/b6-1-

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Potential Energy
Epot(MMFF94)=55.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.076 g/mol  logS: -3.63641  SlogP: 2.09128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0852291  Sterimol/B1: 2.46058  Sterimol/B2: 2.89852  Sterimol/B3: 3.78067
  Sterimol/B4: 6.13614  Sterimol/L: 12.3632 
 
 Surface and Volume Properties
  Accessible surface: 422.484  Positive charged surface: 174.026  Negative charged surface: 248.459  Volume: 204.625
  Hydrophobic surface: 228.436  Hydrophilic surface: 194.048
 
 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.