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ENAMINE-ZINC03572427

 MMsINC code: MMs01514412
Type: Neutral
Formula: C8H8IN3O
SMILES:   Ic1ccccc1\C=N\NC(=O)N
InChI:   InChI=1/C8H8IN3O/c9-7-4-2-1-3-6(7)5-11-12-8(10)13/h1-5H,(H3,10,12,13)/b11-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.076 g/mol  logS: -2.70898  SlogP: 1.2934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000500308  Sterimol/B1: 2.20956  Sterimol/B2: 2.50644  Sterimol/B3: 3.16095
  Sterimol/B4: 5.13712  Sterimol/L: 12.5766 
 
 Surface and Volume Properties
  Accessible surface: 382.828  Positive charged surface: 193.021  Negative charged surface: 189.807  Volume: 185.5
  Hydrophobic surface: 241.786  Hydrophilic surface: 141.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.