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


MAYBRIDGE-ZINC04200704

 MMsINC code: MMs02162556
Type: Neutral
Formula: C10H17N5+2
SMILES:   [nH+]1ccccc1N1CCN(CC1)C(=[NH2+])N
InChI:   InChI=1/C10H15N5/c11-10(12)15-7-5-14(6-8-15)9-3-1-2-4-13-9/h1-4H,5-8H2,(H3,11,12)/p+2

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)=7.89861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.281 g/mol  logS: -0.68002  SlogP: -2.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526445  Sterimol/B1: 2.54358  Sterimol/B2: 2.95602  Sterimol/B3: 3.55315
  Sterimol/B4: 4.63932  Sterimol/L: 13.8698 
 
 Surface and Volume Properties
  Accessible surface: 431.922  Positive charged surface: 359.48  Negative charged surface: 72.4425  Volume: 211.375
  Hydrophobic surface: 254.42  Hydrophilic surface: 177.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs02162557
MAYBRIDGE-ZINC04200704