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NCID-ZINC05431341

 MMsINC code: MMs02460996
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-/m0/s1

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Potential Energy
Epot(MMFF94)=8.95314 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: 0.183242  Sterimol/B1: 2.64411  Sterimol/B2: 3.6019  Sterimol/B3: 4.69737
  Sterimol/B4: 5.14217  Sterimol/L: 9.19886 
 
 Surface and Volume Properties
  Accessible surface: 357.725  Positive charged surface: 193.735  Negative charged surface: 163.99  Volume: 143.625
  Hydrophobic surface: 106.349  Hydrophilic surface: 251.376
 
 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


MMs02460997
NCID-ZINC05431341