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CHEMBLOCK-ZINC03668817

 MMsINC code: MMs00539907
Type: Neutral
Formula: C11H10N4O6
SMILES:   O(C(=O)Cn1ncc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])CC
InChI:   InChI=1/C11H10N4O6/c1-2-21-11(16)6-13-9-3-7(14(17)18)4-10(15(19)20)8(9)5-12-13/h3-5H,2,6H2,1H3

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Potential Energy
Epot(MMFF94)=68.7459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.223 g/mol  logS: -3.87745  SlogP: 1.6822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593736  Sterimol/B1: 2.56782  Sterimol/B2: 3.82954  Sterimol/B3: 5.23949
  Sterimol/B4: 5.24152  Sterimol/L: 15.1719 
 
 Surface and Volume Properties
  Accessible surface: 487.962  Positive charged surface: 239.688  Negative charged surface: 243.349  Volume: 236.625
  Hydrophobic surface: 258.13  Hydrophilic surface: 229.832
 
 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.