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CHEMBLOCK-ZINC03659965

 MMsINC code: MMs00539421
Type: Neutral
Formula: C8H10N6O4
SMILES:   O=[N+]([O-])c1ccc(cc1)\C=N\NC(N[N+](=O)[O-])N
InChI:   InChI=1/C8H10N6O4/c9-8(12-14(17)18)11-10-5-6-1-3-7(4-2-6)13(15)16/h1-5,8,11-12H,9H2/b10-5+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=20.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.206 g/mol  logS: -1.55913  SlogP: -0.4581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374946  Sterimol/B1: 2.54693  Sterimol/B2: 3.38653  Sterimol/B3: 3.66991
  Sterimol/B4: 5.32995  Sterimol/L: 16.441 
 
 Surface and Volume Properties
  Accessible surface: 469.922  Positive charged surface: 217.715  Negative charged surface: 252.207  Volume: 208.375
  Hydrophobic surface: 171.338  Hydrophilic surface: 298.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.