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


CHEMDIV-ZINC06309686

 MMsINC code: MMs00998405
Type: Tautomer
Formula: C14H13N5
SMILES:   [nH]1c2ncnc(N3CCc4c(C3)cccc4)c2nc1
InChI:   InChI=1/C14H13N5/c1-2-4-11-7-19(6-5-10(11)3-1)14-12-13(16-8-15-12)17-9-18-14/h1-4,8-9H,5-7H2,(H,15,16,17,18)

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)=100.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -3.66238  SlogP: 2.18197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472423  Sterimol/B1: 3.07514  Sterimol/B2: 3.12527  Sterimol/B3: 4.06107
  Sterimol/B4: 5.07905  Sterimol/L: 13.8148 
 
 Surface and Volume Properties
  Accessible surface: 461.422  Positive charged surface: 341.53  Negative charged surface: 119.892  Volume: 236.75
  Hydrophobic surface: 348.063  Hydrophilic surface: 113.359
 
 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:  
   
Parent related molecule:


MMs00998404
CHEMDIV-ZINC06309686