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NCID-ZINC01610399

 MMsINC code: MMs02261219
Type: Neutral
Formula: C8H9N3O4
SMILES:   O=[N+]([O-])c1c(C)c(N)cc([N+](=O)[O-])c1C
InChI:   InChI=1/C8H9N3O4/c1-4-6(9)3-7(10(12)13)5(2)8(4)11(14)15/h3H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -3.00716  SlogP: 1.70204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543868  Sterimol/B1: 2.83905  Sterimol/B2: 2.89026  Sterimol/B3: 3.96047
  Sterimol/B4: 5.48402  Sterimol/L: 10.0714 
 
 Surface and Volume Properties
  Accessible surface: 369.387  Positive charged surface: 159.244  Negative charged surface: 210.143  Volume: 175
  Hydrophobic surface: 176.253  Hydrophilic surface: 193.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.