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SIAL-ZINC04517585

 MMsINC code: MMs03916367
Type: Ionized
Formula: C11H11N4O7-
SMILES:   O=C(N)CCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H12N4O7/c12-10(16)4-3-8(11(17)18)13-7-2-1-6(14(19)20)5-9(7)15(21)22/h1-2,5,8,13H,3-4H2,(H2,12,16)(H,17,18)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=85.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.23 g/mol  logS: -3.38034  SlogP: -0.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197715  Sterimol/B1: 2.9012  Sterimol/B2: 3.9478  Sterimol/B3: 5.93493
  Sterimol/B4: 6.36033  Sterimol/L: 12.9953 
 
 Surface and Volume Properties
  Accessible surface: 496.642  Positive charged surface: 200.589  Negative charged surface: 296.053  Volume: 248.375
  Hydrophobic surface: 144.366  Hydrophilic surface: 352.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs03916366
SIAL-ZINC04517585