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


PUBCHEM-ZINC01857678

 MMsINC code: MMs02828376
Type: Tautomer
Formula: C15H18N4
SMILES:   N=1c2c(N3CC=NC3=CC=1N(CC)CC)cccc2
InChI:   InChI=1/C15H18N4/c1-3-18(4-2)15-11-14-16-9-10-19(14)13-8-6-5-7-12(13)17-15/h5-9,11H,3-4,10H2,1-2H3

Download   format file 
Drug Similarity  
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)=88.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -3.20991  SlogP: 2.8042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656453  Sterimol/B1: 2.14623  Sterimol/B2: 3.33386  Sterimol/B3: 4.28571
  Sterimol/B4: 7.98927  Sterimol/L: 11.9015 
 
 Surface and Volume Properties
  Accessible surface: 475.693  Positive charged surface: 349.551  Negative charged surface: 126.142  Volume: 262.875
  Hydrophobic surface: 349.67  Hydrophilic surface: 126.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs02828375
PUBCHEM-ZINC01857678