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ASINEX-ZINC01177001

 MMsINC code: MMs00230076
Type: Tautomer
Formula: C22H16ClN3O3
SMILES:   Clc1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C22H16ClN3O3/c23-17-7-5-15(6-8-17)20(27)18-19(16-4-2-10-25-12-16)26(22(29)21(18)28)13-14-3-1-9-24-11-14/h1-12,19,27H,13H2/b20-18-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.841 g/mol  logS: -3.84851  SlogP: 4.1138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276292  Sterimol/B1: 4.34826  Sterimol/B2: 4.54396  Sterimol/B3: 5.55724
  Sterimol/B4: 5.9615  Sterimol/L: 14.8759 
 
 Surface and Volume Properties
  Accessible surface: 598.708  Positive charged surface: 340.037  Negative charged surface: 258.671  Volume: 364.625
  Hydrophobic surface: 447.512  Hydrophilic surface: 151.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00230072
ASINEX-ZINC01177001