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


MDPI-ZINC03164301

 MMsINC code: MMs02176466
Type: Neutral
Formula: C9H14ClN3
SMILES:   Clc1nc(nc(C)c1CCCC)N
InChI:   InChI=1/C9H14ClN3/c1-3-4-5-7-6(2)12-9(11)13-8(7)10/h3-5H2,1-2H3,(H2,11,12,13)

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)=-12.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.685 g/mol  logS: -3.67543  SlogP: 2.36319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945984  Sterimol/B1: 2.21367  Sterimol/B2: 4.14373  Sterimol/B3: 4.62197
  Sterimol/B4: 4.67511  Sterimol/L: 13.0721 
 
 Surface and Volume Properties
  Accessible surface: 407.883  Positive charged surface: 253.045  Negative charged surface: 154.838  Volume: 194.25
  Hydrophobic surface: 271.151  Hydrophilic surface: 136.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.