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PUBCHEM-ZINC06920912

 MMsINC code: MMs03903157
Type: Neutral
Formula: C20H15Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1nc(N)c(C#N)c(-c2cc(OC)ccc2)c1C
InChI:   InChI=1/C20H15Cl2N3O/c1-11-18(12-4-3-5-14(8-12)26-2)16(10-23)20(24)25-19(11)15-7-6-13(21)9-17(15)22/h3-9H,1-2H3,(H2,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.266 g/mol  logS: -7.0108  SlogP: 5.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822167  Sterimol/B1: 3.1843  Sterimol/B2: 3.61874  Sterimol/B3: 3.98166
  Sterimol/B4: 7.53266  Sterimol/L: 17.3306 
 
 Surface and Volume Properties
  Accessible surface: 601.286  Positive charged surface: 307.597  Negative charged surface: 291.073  Volume: 342.125
  Hydrophobic surface: 461.543  Hydrophilic surface: 139.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.