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


PUBCHEM-ZINC02742915

 MMsINC code: MMs02914833
Type: Neutral
Formula: C12H17ClN4O
SMILES:   Clc1cc(NC(=O)NN2CCN(CC2)C)ccc1
InChI:   InChI=1/C12H17ClN4O/c1-16-5-7-17(8-6-16)15-12(18)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H2,14,15,18)

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)=61.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.748 g/mol  logS: -1.98208  SlogP: 1.6239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747078  Sterimol/B1: 2.96807  Sterimol/B2: 4.12838  Sterimol/B3: 4.22332
  Sterimol/B4: 5.16615  Sterimol/L: 15.0406 
 
 Surface and Volume Properties
  Accessible surface: 501.561  Positive charged surface: 339.682  Negative charged surface: 161.879  Volume: 252
  Hydrophobic surface: 440.14  Hydrophilic surface: 61.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02914834
PUBCHEM-ZINC02742915