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MAYBRIDGE-ZINC00084308

 MMsINC code: MMs02129371
Type: Tautomer
Formula: C13H10N2O2
SMILES:   O=C(\C=C(/O)\c1cccnc1)c1cccnc1
InChI:   InChI=1/C13H10N2O2/c16-12(10-3-1-5-14-8-10)7-13(17)11-4-2-6-15-9-11/h1-9,16H/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.235 g/mol  logS: -1.12131  SlogP: 2.2584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545024  Sterimol/B1: 2.42946  Sterimol/B2: 3.2113  Sterimol/B3: 4.15038
  Sterimol/B4: 5.74718  Sterimol/L: 13.5481 
 
 Surface and Volume Properties
  Accessible surface: 433.754  Positive charged surface: 291.365  Negative charged surface: 142.389  Volume: 213.75
  Hydrophobic surface: 341.396  Hydrophilic surface: 92.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02129369
MAYBRIDGE-ZINC00084308