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PUBCHEM-ZINC02014683

 MMsINC code: MMs02851219
Type: Neutral
Formula: C8H10N2O
SMILES:   OC(C(N)=N)c1ccccc1
InChI:   InChI=1/C8H10N2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H3,9,10)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -1.63522  SlogP: 0.75147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164371  Sterimol/B1: 2.84478  Sterimol/B2: 3.57591  Sterimol/B3: 3.91652
  Sterimol/B4: 3.91795  Sterimol/L: 10.2376 
 
 Surface and Volume Properties
  Accessible surface: 336.788  Positive charged surface: 189.386  Negative charged surface: 147.402  Volume: 149.25
  Hydrophobic surface: 185.985  Hydrophilic surface: 150.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.