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CHEMBLOCK-ZINC03627139

 MMsINC code: MMs00539065
Type: Neutral
Formula: C9H10N6O4
SMILES:   O=[N+]([O-])c1n(Cn2c(ncc2[N+](=O)[O-])C)c(nc1)C
InChI:   InChI=1/C9H10N6O4/c1-6-10-3-8(14(16)17)12(6)5-13-7(2)11-4-9(13)15(18)19/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.217 g/mol  logS: -2.06874  SlogP: 1.28504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17366  Sterimol/B1: 2.44949  Sterimol/B2: 2.55416  Sterimol/B3: 3.80094
  Sterimol/B4: 6.99022  Sterimol/L: 12.1014 
 
 Surface and Volume Properties
  Accessible surface: 406.964  Positive charged surface: 209.073  Negative charged surface: 197.891  Volume: 213.375
  Hydrophobic surface: 240.116  Hydrophilic surface: 166.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.