logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


VITASM-ZINC04738901

 MMsINC code: MMs03962587
Type: Neutral
Formula: C17H13N3O
SMILES:   Oc1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H13N3O/c1-11-2-7-15-16(8-11)20-17(19-15)13(10-18)9-12-3-5-14(21)6-4-12/h2-9,21H,1H3,(H,19,20)/b13-9-

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=79.0138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.311 g/mol  logS: -4.38261  SlogP: 3.6411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649115  Sterimol/B1: 2.73906  Sterimol/B2: 3.54809  Sterimol/B3: 3.74401
  Sterimol/B4: 9.05245  Sterimol/L: 12.0831 
 
 Surface and Volume Properties
  Accessible surface: 504.544  Positive charged surface: 286.671  Negative charged surface: 217.873  Volume: 269.25
  Hydrophobic surface: 356.782  Hydrophilic surface: 147.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.