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CHEMSTAR-ZINC04579467

 MMsINC code: MMs01120086
Type: Neutral
Formula: C9H8N2O2
SMILES:   O=C/1Nc2c(cc(cc2)C)\C\1=N\O
InChI:   InChI=1/C9H8N2O2/c1-5-2-3-7-6(4-5)8(11-13)9(12)10-7/h2-4,13H,1H3,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.175 g/mol  logS: -2.32986  SlogP: 1.12542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143665  Sterimol/B1: 2.10321  Sterimol/B2: 2.51213  Sterimol/B3: 4.38379
  Sterimol/B4: 5.28591  Sterimol/L: 11.1431 
 
 Surface and Volume Properties
  Accessible surface: 359.444  Positive charged surface: 206.159  Negative charged surface: 153.285  Volume: 161.625
  Hydrophobic surface: 193.004  Hydrophilic surface: 166.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.