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NCID-ZINC04522412

 MMsINC code: MMs02389129
Type: Ionized
Formula: C8H7N2O4-
SMILES:   O=C([O-])c1cc(cc([N+](=O)[O-])c1N)C
InChI:   InChI=1/C8H8N2O4/c1-4-2-5(8(11)12)7(9)6(3-4)10(13)14/h2-3H,9H2,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=52.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.154 g/mol  logS: -2.59976  SlogP: -0.15108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192987  Sterimol/B1: 2.23934  Sterimol/B2: 2.5219  Sterimol/B3: 5.25013
  Sterimol/B4: 5.46367  Sterimol/L: 9.63885 
 
 Surface and Volume Properties
  Accessible surface: 351.252  Positive charged surface: 154.3  Negative charged surface: 196.951  Volume: 161.5
  Hydrophobic surface: 157.824  Hydrophilic surface: 193.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02389128
NCID-ZINC04522412