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CHEMBRIDGE-ZINC03998294

 MMsINC code: MMs00758280
Type: Tautomer
Formula: C17H11Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=C(/C#N)\c2[nH]c3c(n2)cc(cc3)C)c1O
InChI:   InChI=1/C17H11Cl2N3O/c1-9-2-3-14-15(4-9)22-17(21-14)11(8-20)5-10-6-12(18)7-13(19)16(10)23/h2-7,23H,1H3,(H,21,22)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.201 g/mol  logS: -5.85119  SlogP: 4.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957067  Sterimol/B1: 3.24059  Sterimol/B2: 3.72252  Sterimol/B3: 5.14644
  Sterimol/B4: 8.54248  Sterimol/L: 12.729 
 
 Surface and Volume Properties
  Accessible surface: 543.313  Positive charged surface: 245.488  Negative charged surface: 297.825  Volume: 296.25
  Hydrophobic surface: 407.816  Hydrophilic surface: 135.497
 
 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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Parent related molecule:


MMs00758279
CHEMBRIDGE-ZINC03998294