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IBS-ZINC04730575

 MMsINC code: MMs01890455
Type: Neutral
Formula: C17H11Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(=O)/C(/n1ccnc1)=C\c1ccncc1
InChI:   InChI=1/C17H11Cl2N3O/c18-13-1-2-14(15(19)10-13)17(23)16(22-8-7-21-11-22)9-12-3-5-20-6-4-12/h1-11H/b16-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.954 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: 0.121855  Sterimol/B1: 2.54359  Sterimol/B2: 4.43244  Sterimol/B3: 5.26629
  Sterimol/B4: 5.77287  Sterimol/L: 15.8115 
 
 Surface and Volume Properties
  Accessible surface: 518  Positive charged surface: 264.065  Negative charged surface: 253.935  Volume: 298.625
  Hydrophobic surface: 449.794  Hydrophilic surface: 68.206
 
 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.