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


ENAMINE-ZINC03288166

 MMsINC code: MMs01351669
Type: Neutral
Formula: C14H13N3O2
SMILES:   O(c1ccc(cc1)\C=N\NC(=O)N)c1ccccc1
InChI:   InChI=1/C14H13N3O2/c15-14(18)17-16-10-11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H3,15,17,18)/b16-10+

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)=53.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.50017  SlogP: 2.4811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649203  Sterimol/B1: 2.76171  Sterimol/B2: 2.83904  Sterimol/B3: 4.51582
  Sterimol/B4: 5.46061  Sterimol/L: 16.9093 
 
 Surface and Volume Properties
  Accessible surface: 496.574  Positive charged surface: 292.82  Negative charged surface: 203.754  Volume: 245.75
  Hydrophobic surface: 334.589  Hydrophilic surface: 161.985
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.