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PUBCHEM-ZINC05540888

 MMsINC code: MMs03302101
Type: Neutral
Formula: C7H9N3O2
SMILES:   O=[N+]([O-])c1cc(C)c(NN)cc1
InChI:   InChI=1/C7H9N3O2/c1-5-4-6(10(11)12)2-3-7(5)9-8/h2-4,9H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -2.03639  SlogP: 1.18882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195408  Sterimol/B1: 2.10318  Sterimol/B2: 2.21617  Sterimol/B3: 2.50567
  Sterimol/B4: 6.17402  Sterimol/L: 11.084 
 
 Surface and Volume Properties
  Accessible surface: 345.002  Positive charged surface: 175.5  Negative charged surface: 169.503  Volume: 149.625
  Hydrophobic surface: 180.38  Hydrophilic surface: 164.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.