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


NCID-ZINC04683074

 MMsINC code: MMs02392713
Type: Tautomer
Formula: C9H14N6
SMILES:   [nH]1c2nc(nc(NCCCC)c2nc1)N
InChI:   InChI=1/C9H14N6/c1-2-3-4-11-7-6-8(13-5-12-6)15-9(10)14-7/h5H,2-4H2,1H3,(H4,10,11,12,13,14,15)

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)=-1.81514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.253 g/mol  logS: -2.94648  SlogP: 1.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191144  Sterimol/B1: 2.37525  Sterimol/B2: 2.37586  Sterimol/B3: 4.5617
  Sterimol/B4: 5.51848  Sterimol/L: 14.1396 
 
 Surface and Volume Properties
  Accessible surface: 437.217  Positive charged surface: 361.808  Negative charged surface: 75.4092  Volume: 201.625
  Hydrophobic surface: 233.687  Hydrophilic surface: 203.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs02392712
NCID-ZINC04683074