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PUBCHEM-ZINC05502239

 MMsINC code: MMs03289368
Type: Neutral
Formula: C4H8N4O5
SMILES:   OC(=O)C(NC(=O)N)CN(O)N=O
InChI:   InChI=1/C4H8N4O5/c5-4(11)6-2(3(9)10)1-8(13)7-12/h2,13H,1H2,(H,9,10)(H3,5,6,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=7.6617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.131 g/mol  logS: 0.36574  SlogP: -1.5195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184808  Sterimol/B1: 2.56249  Sterimol/B2: 3.58232  Sterimol/B3: 4.5142
  Sterimol/B4: 4.65635  Sterimol/L: 9.55107 
 
 Surface and Volume Properties
  Accessible surface: 357.128  Positive charged surface: 192.153  Negative charged surface: 164.975  Volume: 144.5
  Hydrophobic surface: 112.791  Hydrophilic surface: 244.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03289369
PUBCHEM-ZINC05502239