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ASINEX-ZINC00844046

 MMsINC code: MMs00189200
Type: Neutral
Formula: C19H14ClN3O3
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2OC)C=C(C#N)C#N)ccc1
InChI:   InChI=1/C19H14ClN3O3/c1-25-18-8-13(7-14(10-21)11-22)5-6-17(18)26-12-19(24)23-16-4-2-3-15(20)9-16/h2-9H,12H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=115.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.792 g/mol  logS: -5.46007  SlogP: 3.79667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161199  Sterimol/B1: 2.43216  Sterimol/B2: 2.67634  Sterimol/B3: 3.26905
  Sterimol/B4: 8.94111  Sterimol/L: 20.6278 
 
 Surface and Volume Properties
  Accessible surface: 641.948  Positive charged surface: 341.907  Negative charged surface: 300.041  Volume: 330.375
  Hydrophobic surface: 437.014  Hydrophilic surface: 204.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.