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ASINEX-ZINC04216370

 MMsINC code: MMs00318361
Type: Ionized
Formula: C13H10N3O4-
SMILES:   O=C([O-])c1cccnc1Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H11N3O4/c1-8-4-5-9(16(19)20)7-11(8)15-12-10(13(17)18)3-2-6-14-12/h2-7H,1H3,(H,14,15)(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.24 g/mol  logS: -3.23887  SlogP: 1.40532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191299  Sterimol/B1: 2.10652  Sterimol/B2: 2.31345  Sterimol/B3: 2.94549
  Sterimol/B4: 8.18891  Sterimol/L: 12.7149 
 
 Surface and Volume Properties
  Accessible surface: 459.616  Positive charged surface: 222.787  Negative charged surface: 236.829  Volume: 236
  Hydrophobic surface: 292.551  Hydrophilic surface: 167.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00318360
ASINEX-ZINC04216370