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ASINEX-ZINC04737165

 MMsINC code: MMs00368609
Type: Neutral
Formula: C8H8N2O2
SMILES:   O\N=C(/C=N/O)\c1ccccc1
InChI:   InChI=1/C8H8N2O2/c11-9-6-8(10-12)7-4-2-1-3-5-7/h1-6,11-12H/b9-6+,10-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.164 g/mol  logS: -1.35278  SlogP: 1.3249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484484  Sterimol/B1: 2.53531  Sterimol/B2: 2.68587  Sterimol/B3: 3.3465
  Sterimol/B4: 5.4685  Sterimol/L: 12.1342 
 
 Surface and Volume Properties
  Accessible surface: 360.315  Positive charged surface: 208.384  Negative charged surface: 151.931  Volume: 156.25
  Hydrophobic surface: 191.387  Hydrophilic surface: 168.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.