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PUBCHEM-ZINC05028270

 MMsINC code: MMs03190569
Type: Neutral
Formula: C18H14ClN3O2
SMILES:   Clc1cc(\C=C(\C#N)/c2[nH]c3c(n2)cccc3)c(OC)cc1OC
InChI:   InChI=1/C18H14ClN3O2/c1-23-16-9-17(24-2)13(19)8-11(16)7-12(10-20)18-21-14-5-3-4-6-15(14)22-18/h3-9H,1-2H3,(H,21,22)/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.782 g/mol  logS: -5.10569  SlogP: 4.29768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106722  Sterimol/B1: 2.12054  Sterimol/B2: 5.36645  Sterimol/B3: 6.38877
  Sterimol/B4: 6.69958  Sterimol/L: 13.3581 
 
 Surface and Volume Properties
  Accessible surface: 561.249  Positive charged surface: 342.613  Negative charged surface: 218.636  Volume: 309.75
  Hydrophobic surface: 455.44  Hydrophilic surface: 105.809
 
 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.