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


PUBCHEM-ZINC01540304

 MMsINC code: MMs02814018
Type: Neutral
Formula: C15H17N5O2
SMILES:   O=C1NC(=Nc2n(cnc12)CCCCO)Nc1ccccc1
InChI:   InChI=1/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

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)=47.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.01994  SlogP: 1.765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124591  Sterimol/B1: 2.46463  Sterimol/B2: 3.02482  Sterimol/B3: 3.95209
  Sterimol/B4: 10.0439  Sterimol/L: 12.092 
 
 Surface and Volume Properties
  Accessible surface: 538.497  Positive charged surface: 365.774  Negative charged surface: 172.724  Volume: 281.25
  Hydrophobic surface: 355.257  Hydrophilic surface: 183.24
 
 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.