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


PUBCHEM-ZINC03642046

 MMsINC code: MMs03031634
Type: Neutral
Formula: C17H15N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(=NCC3)c1ccncc1
InChI:   InChI=1/C17H15N3O/c1-21-12-2-3-15-14(10-12)13-6-9-19-16(17(13)20-15)11-4-7-18-8-5-11/h2-5,7-8,10,20H,6,9H2,1H3

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)=81.0633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.327 g/mol  logS: -2.97139  SlogP: 2.96497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216198  Sterimol/B1: 2.82833  Sterimol/B2: 2.99187  Sterimol/B3: 4.39988
  Sterimol/B4: 6.00913  Sterimol/L: 16.6488 
 
 Surface and Volume Properties
  Accessible surface: 504.129  Positive charged surface: 374.536  Negative charged surface: 123.902  Volume: 269.125
  Hydrophobic surface: 446.899  Hydrophilic surface: 57.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.