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NCID-ZINC04101075

 MMsINC code: MMs02382836
Type: Neutral
Formula: C9H9N3O6
SMILES:   OC(=O)CN(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H9N3O6/c1-10(5-9(13)14)7-3-2-6(11(15)16)4-8(7)12(17)18/h2-4H,5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=139.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -2.88859  SlogP: 1.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122471  Sterimol/B1: 2.25497  Sterimol/B2: 3.65349  Sterimol/B3: 4.97965
  Sterimol/B4: 5.52487  Sterimol/L: 13.4022 
 
 Surface and Volume Properties
  Accessible surface: 418.18  Positive charged surface: 193.973  Negative charged surface: 224.207  Volume: 201.375
  Hydrophobic surface: 176.056  Hydrophilic surface: 242.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02382837
NCID-ZINC04101075