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IBS-ZINC04644979

 MMsINC code: MMs01887651
Type: Neutral
Formula: C17H11Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)/C(/n1ccnc1)=C/c1cccnc1
InChI:   InChI=1/C17H11Cl2N3O/c18-13-3-4-14(15(19)9-13)17(23)16(22-7-6-21-11-22)8-12-2-1-5-20-10-12/h1-11H/b16-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.201 g/mol  logS: -4.53207  SlogP: 4.4659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119125  Sterimol/B1: 3.15081  Sterimol/B2: 3.87085  Sterimol/B3: 5.19403
  Sterimol/B4: 5.79403  Sterimol/L: 15.7664 
 
 Surface and Volume Properties
  Accessible surface: 519.891  Positive charged surface: 265.687  Negative charged surface: 254.204  Volume: 298.75
  Hydrophobic surface: 450.46  Hydrophilic surface: 69.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.