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NCID-ZINC01682616

 MMsINC code: MMs02316281
Type: Neutral
Formula: C4H8N4O4
SMILES:   OC(=O)CCNC(N[N+](=O)[O-])=N
InChI:   InChI=1/C4H8N4O4/c5-4(7-8(11)12)6-2-1-3(9)10/h1-2H2,(H,9,10)(H3,5,6,7)

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Potential Energy
Epot(MMFF94)=-37.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.132 g/mol  logS: -0.55548  SlogP: -1.23323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0193124  Sterimol/B1: 2.34488  Sterimol/B2: 2.40837  Sterimol/B3: 3.04267
  Sterimol/B4: 3.19488  Sterimol/L: 13.4098 
 
 Surface and Volume Properties
  Accessible surface: 349.041  Positive charged surface: 188.898  Negative charged surface: 160.143  Volume: 137.5
  Hydrophobic surface: 69.5197  Hydrophilic surface: 279.5213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02316282
NCID-ZINC01682616