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ASINEX-ZINC04453830

 MMsINC code: MMs00337932
Type: Neutral
Formula: C16H9Cl2N3O
SMILES:   Clc1cc(cc(Cl)c1O)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H9Cl2N3O/c17-11-6-9(7-12(18)15(11)22)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21)/b10-5+

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Potential Energy
Epot(MMFF94)=73.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.174 g/mol  logS: -5.37727  SlogP: 4.63948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186739  Sterimol/B1: 3.185  Sterimol/B2: 3.24747  Sterimol/B3: 4.38562
  Sterimol/B4: 4.70068  Sterimol/L: 16.6415 
 
 Surface and Volume Properties
  Accessible surface: 537.455  Positive charged surface: 229.712  Negative charged surface: 307.743  Volume: 280.25
  Hydrophobic surface: 409.11  Hydrophilic surface: 128.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.