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IBS-ZINC06645478

 MMsINC code: MMs01958909
Type: Neutral
Formula: C7H9N3O4
SMILES:   OC(=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)

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Potential Energy
Epot(MMFF94)=8.89335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -0.85465  SlogP: 0.84082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10722  Sterimol/B1: 2.14951  Sterimol/B2: 2.75899  Sterimol/B3: 2.8387
  Sterimol/B4: 7.69908  Sterimol/L: 11.3275 
 
 Surface and Volume Properties
  Accessible surface: 372.445  Positive charged surface: 201.932  Negative charged surface: 170.513  Volume: 166.375
  Hydrophobic surface: 184.573  Hydrophilic surface: 187.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01958910
IBS-ZINC06645478