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


ASINEX-ZINC01357738

 MMsINC code: MMs00244918
Type: Neutral
Formula: C17H19N5O2
SMILES:   O=C(NNC(=O)c1ccccc1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C17H19N5O2/c23-15(13-6-2-1-3-7-13)20-21-16(24)14-8-4-11-22(12-14)17-18-9-5-10-19-17/h1-3,5-7,9-10,14H,4,8,11-12H2,(H,20,23)(H,21,24)/t14-/m0/s1

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)=89.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.372 g/mol  logS: -3.35071  SlogP: 1.1542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315863  Sterimol/B1: 2.5827  Sterimol/B2: 3.60438  Sterimol/B3: 5.11176
  Sterimol/B4: 5.68826  Sterimol/L: 18.2034 
 
 Surface and Volume Properties
  Accessible surface: 588.516  Positive charged surface: 396.939  Negative charged surface: 191.576  Volume: 307.875
  Hydrophobic surface: 470.461  Hydrophilic surface: 118.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.