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PUBCHEM-ZINC05657264

 MMsINC code: MMs03338432
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=[N+]([O-])c1cc(CC)c(NN)cc1
InChI:   InChI=1/C8H11N3O2/c1-2-6-5-7(11(12)13)3-4-8(6)10-9/h3-5,10H,2,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -2.55161  SlogP: 1.44277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733954  Sterimol/B1: 2.06283  Sterimol/B2: 2.23497  Sterimol/B3: 3.38022
  Sterimol/B4: 6.57437  Sterimol/L: 10.7765 
 
 Surface and Volume Properties
  Accessible surface: 365.207  Positive charged surface: 195.045  Negative charged surface: 170.162  Volume: 166.75
  Hydrophobic surface: 184.788  Hydrophilic surface: 180.419
 
 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.