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


ENAMINE-ZINC04979389

 MMsINC code: MMs01571306
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1cc(N\N=C(\C)/c2ccccc2)ccc1
InChI:   InChI=1/C14H13N3O2/c1-11(12-6-3-2-4-7-12)15-16-13-8-5-9-14(10-13)17(18)19/h2-10,16H,1H3/b15-11+

Download   format file 
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)=88.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -4.1033  SlogP: 3.4309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00346569  Sterimol/B1: 1.969  Sterimol/B2: 2.10274  Sterimol/B3: 2.51211
  Sterimol/B4: 6.92796  Sterimol/L: 16.2427 
 
 Surface and Volume Properties
  Accessible surface: 486.265  Positive charged surface: 225.029  Negative charged surface: 261.236  Volume: 246.375
  Hydrophobic surface: 382.751  Hydrophilic surface: 103.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.