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KEYORGANICS-ZINC04054558

 MMsINC code: MMs02120300
Type: Ionized
Formula: C11H10N3O6-
SMILES:   O=C([O-])C1CN(C1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C11H11N3O6/c1-6-2-8(13(17)18)10(9(3-6)14(19)20)12-4-7(5-12)11(15)16/h2-3,7H,4-5H2,1H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=72.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.216 g/mol  logS: -3.52828  SlogP: -0.00248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050742  Sterimol/B1: 2.84271  Sterimol/B2: 3.10279  Sterimol/B3: 4.87969
  Sterimol/B4: 4.87991  Sterimol/L: 13.3797 
 
 Surface and Volume Properties
  Accessible surface: 448.933  Positive charged surface: 128.472  Negative charged surface: 257.482  Volume: 226.125
  Hydrophobic surface: 216.407  Hydrophilic surface: 232.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02120299
KEYORGANICS-ZINC04054558