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CHEMBRIDGE-ZINC03029319

 MMsINC code: MMs00752047
Type: Tautomer
Formula: C21H16N4O2
SMILES:   O=C(Nc1cc2c(nccc2)cc1)\C=C(\O)/Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C21H16N4O2/c26-20(24-16-5-7-18-14(11-16)3-1-9-22-18)13-21(27)25-17-6-8-19-15(12-17)4-2-10-23-19/h1-13,24,26H,(H,25,27)/b20-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -4.59071  SlogP: 4.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397633  Sterimol/B1: 2.95879  Sterimol/B2: 3.111  Sterimol/B3: 3.96592
  Sterimol/B4: 8.73277  Sterimol/L: 16.772 
 
 Surface and Volume Properties
  Accessible surface: 617.467  Positive charged surface: 382.937  Negative charged surface: 224.234  Volume: 333.625
  Hydrophobic surface: 487.672  Hydrophilic surface: 129.795
 
 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:


MMs00752046
CHEMBRIDGE-ZINC03029319