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NCID-ZINC05495459

 MMsINC code: MMs02467083
Type: Ionized
Formula: C13H8N3O2-
SMILES:   O=C([O-])c1ccc2nc3c(nc2c1N)cccc3
InChI:   InChI=1/C13H9N3O2/c14-11-7(13(17)18)5-6-10-12(11)16-9-4-2-1-3-8(9)15-10/h1-6H,14H2,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=84.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.226 g/mol  logS: -2.45029  SlogP: 0.7287  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2939e-08  Sterimol/B1: 2.09734  Sterimol/B2: 2.09769  Sterimol/B3: 4.16231
  Sterimol/B4: 4.4829  Sterimol/L: 13.9934 
 
 Surface and Volume Properties
  Accessible surface: 422.371  Positive charged surface: 220.944  Negative charged surface: 201.426  Volume: 211.625
  Hydrophobic surface: 245.668  Hydrophilic surface: 176.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02467082
NCID-ZINC05495459