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AURORAFEINCHEMIE-ZINC06740827

 MMsINC code: MMs00480597
Type: Ionized
Formula: C13H8N3O2-
SMILES:   O=C([O-])c1cc2[nH]c(nc2cc1)-c1ccncc1
InChI:   InChI=1/C13H9N3O2/c17-13(18)9-1-2-10-11(7-9)16-12(15-10)8-3-5-14-6-4-8/h1-7H,(H,15,16)(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.226 g/mol  logS: -3.46195  SlogP: 0.9884  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01491e-06  Sterimol/B1: 2.09782  Sterimol/B2: 2.10281  Sterimol/B3: 3.16838
  Sterimol/B4: 5.10121  Sterimol/L: 14.8864 
 
 Surface and Volume Properties
  Accessible surface: 433.736  Positive charged surface: 237.987  Negative charged surface: 195.75  Volume: 217.375
  Hydrophobic surface: 290.397  Hydrophilic surface: 143.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00480596
AURORAFEINCHEMIE-ZINC06740827