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PUBCHEM-ZINC02014153

 MMsINC code: MMs02850922
Type: Neutral
Formula: C9H11N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CC(O)C
InChI:   InChI=1/C9H11N3O5/c1-6(13)4-8(14)11-10-5-7-2-3-9(17-7)12(15)16/h2-3,5-6,13H,4H2,1H3,(H,11,14)/b10-5+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -2.6299  SlogP: 0.4088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139477  Sterimol/B1: 2.37579  Sterimol/B2: 3.04719  Sterimol/B3: 4.06968
  Sterimol/B4: 4.83952  Sterimol/L: 16.2349 
 
 Surface and Volume Properties
  Accessible surface: 476.096  Positive charged surface: 265.431  Negative charged surface: 210.665  Volume: 206.375
  Hydrophobic surface: 210.932  Hydrophilic surface: 265.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.