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SIAL-ZINC04517574

 MMsINC code: MMs03916362
Type: Neutral
Formula: C10H9N3O8
SMILES:   OC(=O)C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC(O)=O
InChI:   InChI=1/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=88.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.195 g/mol  logS: -2.6354  SlogP: 0.8428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173835  Sterimol/B1: 2.78535  Sterimol/B2: 3.47224  Sterimol/B3: 4.90438
  Sterimol/B4: 6.25872  Sterimol/L: 13.2646 
 
 Surface and Volume Properties
  Accessible surface: 463.703  Positive charged surface: 186.937  Negative charged surface: 276.766  Volume: 225.25
  Hydrophobic surface: 135.812  Hydrophilic surface: 327.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03916363
SIAL-ZINC04517574