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PUBCHEM-ZINC06545684

 MMsINC code: MMs03789113
Type: Ionized
Formula: C12H12N3O6-
SMILES:   O=C([O-])C1N(CCC1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C12H13N3O6/c1-7-5-9(14(18)19)11(10(6-7)15(20)21)13-4-2-3-8(13)12(16)17/h5-6,8H,2-4H2,1H3,(H,16,17)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=122.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.243 g/mol  logS: -4.17534  SlogP: 0.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183341  Sterimol/B1: 3.78861  Sterimol/B2: 4.80633  Sterimol/B3: 4.97038
  Sterimol/B4: 5.12351  Sterimol/L: 12.2291 
 
 Surface and Volume Properties
  Accessible surface: 455.862  Positive charged surface: 210.493  Negative charged surface: 245.369  Volume: 245.75
  Hydrophobic surface: 254.849  Hydrophilic surface: 201.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03789112
PUBCHEM-ZINC06545684