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ASINEX-ZINC04216370

 MMsINC code: MMs00318360
Type: Neutral
Formula: C13H11N3O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=83.0085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.248 g/mol  logS: -2.97842  SlogP: 2.74002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289522  Sterimol/B1: 2.01778  Sterimol/B2: 2.27669  Sterimol/B3: 2.94771
  Sterimol/B4: 8.11419  Sterimol/L: 12.4043 
 
 Surface and Volume Properties
  Accessible surface: 464.533  Positive charged surface: 249.394  Negative charged surface: 215.139  Volume: 237.25
  Hydrophobic surface: 289.748  Hydrophilic surface: 174.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00318361
ASINEX-ZINC04216370