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MAYBRIDGE-ZINC04276912

 MMsINC code: MMs02162703
Type: Neutral
Formula: C8H9N3O2
SMILES:   O=[N+]([O-])c1ccc(nc1)NC1CC1
InChI:   InChI=1/C8H9N3O2/c12-11(13)7-3-4-8(9-5-7)10-6-1-2-6/h3-6H,1-2H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -1.57707  SlogP: 1.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389211  Sterimol/B1: 2.50543  Sterimol/B2: 2.73359  Sterimol/B3: 3.10957
  Sterimol/B4: 4.6667  Sterimol/L: 12.4857 
 
 Surface and Volume Properties
  Accessible surface: 373.433  Positive charged surface: 205.395  Negative charged surface: 168.039  Volume: 164
  Hydrophobic surface: 203.665  Hydrophilic surface: 169.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.