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PUBCHEM-ZINC06829929

 MMsINC code: MMs03870842
Type: Neutral
Formula: C11H9N7O3
SMILES:   O=C(Nn1ncc([N+](=O)[O-])c1)Cn1nnc2c1cccc2
InChI:   InChI=1/C11H9N7O3/c19-11(14-17-6-8(5-12-17)18(20)21)7-16-10-4-2-1-3-9(10)13-15-16/h1-6H,7H2,(H,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.239 g/mol  logS: -2.24978  SlogP: 0.5727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922413  Sterimol/B1: 3.38292  Sterimol/B2: 3.47929  Sterimol/B3: 4.6772
  Sterimol/B4: 5.74327  Sterimol/L: 14.7724 
 
 Surface and Volume Properties
  Accessible surface: 486.024  Positive charged surface: 224.415  Negative charged surface: 261.609  Volume: 237.25
  Hydrophobic surface: 256.207  Hydrophilic surface: 229.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.