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CHEMBLOCK-ZINC04572524

 MMsINC code: MMs00557345
Type: Neutral
Formula: C19H14ClN3O2
SMILES:   Clc1cc(c2OCOCc2c1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C19H14ClN3O2/c1-11-2-3-16-17(4-11)23-19(22-16)13(8-21)5-12-6-15(20)7-14-9-24-10-25-18(12)14/h2-7H,9-10H2,1H3,(H,22,23)/b13-5-

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Potential Energy
Epot(MMFF94)=81.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.793 g/mol  logS: -5.49977  SlogP: 4.7218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113864  Sterimol/B1: 2.14159  Sterimol/B2: 3.36156  Sterimol/B3: 5.69173
  Sterimol/B4: 9.99416  Sterimol/L: 13.9137 
 
 Surface and Volume Properties
  Accessible surface: 566.041  Positive charged surface: 325.044  Negative charged surface: 240.997  Volume: 313.875
  Hydrophobic surface: 414.858  Hydrophilic surface: 151.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.