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PUBCHEM-ZINC01567260

 MMsINC code: MMs02814707
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=[N+]([O-])c1nccn1CCC=C
InChI:   InChI=1/C7H9N3O2/c1-2-3-5-9-6-4-8-7(9)10(11)12/h2,4,6H,1,3,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -1.96668  SlogP: 1.6338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792046  Sterimol/B1: 2.32272  Sterimol/B2: 3.2436  Sterimol/B3: 4.08254
  Sterimol/B4: 4.78577  Sterimol/L: 11.6078 
 
 Surface and Volume Properties
  Accessible surface: 355.411  Positive charged surface: 200.646  Negative charged surface: 154.765  Volume: 156.125
  Hydrophobic surface: 189.126  Hydrophilic surface: 166.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.