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IBS-ZINC01730677

 MMsINC code: MMs01771895
Type: Ionized
Formula: C11H10N3O8-
SMILES:   Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C11H11N3O8/c1-5(15)12-7(11(17)18)2-6-3-8(13(19)20)10(16)9(4-6)14(21)22/h3-4,7,16H,2H2,1H3,(H,12,15)(H,17,18)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.214 g/mol  logS: -3.07464  SlogP: -0.99433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172483  Sterimol/B1: 2.3409  Sterimol/B2: 2.99098  Sterimol/B3: 4.74103
  Sterimol/B4: 7.56659  Sterimol/L: 12.2861 
 
 Surface and Volume Properties
  Accessible surface: 479.805  Positive charged surface: 182.827  Negative charged surface: 296.978  Volume: 242.375
  Hydrophobic surface: 174.518  Hydrophilic surface: 305.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01771894
IBS-ZINC01730677