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


FDA-ZINC00001127

 MMsINC code: MMs01724851
Type: Neutral
Formula: C11H18ClN5+2
SMILES:   Clc1ccc(NC(=[NH2+])NC(=[NH2+])NC(C)C)cc1
InChI:   InChI=1/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)/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)=-78.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.753 g/mol  logS: -3.39817  SlogP: -1.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727871  Sterimol/B1: 2.31789  Sterimol/B2: 3.70989  Sterimol/B3: 4.9058
  Sterimol/B4: 5.01296  Sterimol/L: 16.0737 
 
 Surface and Volume Properties
  Accessible surface: 504.704  Positive charged surface: 326.516  Negative charged surface: 178.189  Volume: 251.125
  Hydrophobic surface: 321.997  Hydrophilic surface: 182.707
 
 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


MMs01724852
FDA-ZINC00001127