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NCID-ZINC04517575

 MMsINC code: MMs02388890
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-/m1/s1

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Potential Energy
Epot(MMFF94)=88.8543 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: 0.173635  Sterimol/B1: 2.78167  Sterimol/B2: 3.47368  Sterimol/B3: 4.90688
  Sterimol/B4: 6.25881  Sterimol/L: 13.2639 
 
 Surface and Volume Properties
  Accessible surface: 466.851  Positive charged surface: 188.857  Negative charged surface: 277.994  Volume: 225.375
  Hydrophobic surface: 135.008  Hydrophilic surface: 331.843
 
 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


MMs02388891
NCID-ZINC04517575