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PUBCHEM-ZINC05426136

 MMsINC code: MMs03266859
Type: Neutral
Formula: C6H10N4O4
SMILES:   OC(=O)C1NC(=NCCC1)N[N+](=O)[O-]
InChI:   InChI=1/C6H10N4O4/c11-5(12)4-2-1-3-7-6(8-4)9-10(13)14/h4H,1-3H2,(H,11,12)(H2,7,8,9)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=6.9913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.17 g/mol  logS: -1.11995  SlogP: -1.0397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134425  Sterimol/B1: 2.47455  Sterimol/B2: 2.48738  Sterimol/B3: 3.48548
  Sterimol/B4: 5.66857  Sterimol/L: 11.3202 
 
 Surface and Volume Properties
  Accessible surface: 370.336  Positive charged surface: 218.909  Negative charged surface: 151.427  Volume: 162.25
  Hydrophobic surface: 137.115  Hydrophilic surface: 233.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03266860
PUBCHEM-ZINC05426136