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PUBCHEM-ZINC05500781

 MMsINC code: MMs03288357
Type: Neutral
Formula: C10H14N4O6
SMILES:   O(C(=O)C)CCn1c(ncc1[N+](=O)[O-])\C=[N+](/[O-])\CCO
InChI:   InChI=1/C10H14N4O6/c1-8(16)20-5-3-13-9(7-12(17)2-4-15)11-6-10(13)14(18)19/h6-7,15H,2-5H2,1H3/b12-7-

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Potential Energy
Epot(MMFF94)=50.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.244 g/mol  logS: -1.46358  SlogP: -0.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755872  Sterimol/B1: 2.16322  Sterimol/B2: 3.22625  Sterimol/B3: 3.39559
  Sterimol/B4: 9.37172  Sterimol/L: 13.8964 
 
 Surface and Volume Properties
  Accessible surface: 512.11  Positive charged surface: 319.165  Negative charged surface: 192.945  Volume: 243.125
  Hydrophobic surface: 313.909  Hydrophilic surface: 198.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.