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IBS-ZINC06645478

 MMsINC code: MMs01958910
Type: Ionized
Formula: C7H8N3O4-
SMILES:   O=C([O-])CCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C7H9N3O4/c1-5-8-4-6(10(13)14)9(5)3-2-7(11)12/h4H,2-3H2,1H3,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=5.06953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.158 g/mol  logS: -1.1151  SlogP: -0.49388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127669  Sterimol/B1: 2.3183  Sterimol/B2: 2.86742  Sterimol/B3: 2.9407
  Sterimol/B4: 7.28011  Sterimol/L: 10.9856 
 
 Surface and Volume Properties
  Accessible surface: 364.238  Positive charged surface: 173.005  Negative charged surface: 191.233  Volume: 163.625
  Hydrophobic surface: 177.065  Hydrophilic surface: 187.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01958909
IBS-ZINC06645478