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NCID-ZINC05104098

 MMsINC code: MMs02440437
Type: Neutral
Formula: C12H13NO
SMILES:   O\N=C(/C=C\C=C/c1ccccc1)\C
InChI:   InChI=1/C12H13NO/c1-11(13-14)7-5-6-10-12-8-3-2-4-9-12/h2-10,14H,1H3/b7-5-,10-6-,13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.242 g/mol  logS: -3.15091  SlogP: 3.1061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372935  Sterimol/B1: 2.5569  Sterimol/B2: 2.9206  Sterimol/B3: 3.2129
  Sterimol/B4: 4.97441  Sterimol/L: 13.2111 
 
 Surface and Volume Properties
  Accessible surface: 421.141  Positive charged surface: 243.849  Negative charged surface: 177.292  Volume: 198.125
  Hydrophobic surface: 355.493  Hydrophilic surface: 65.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.