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


CHEMBRIDGE-ZINC02205470

 MMsINC code: MMs00704350
Type: Ionized
Formula: C17H22ClN6O2+
SMILES:   Clc1ccccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCC[NH3+]
InChI:   InChI=1/C17H21ClN6O2/c1-22-13-14(21-16(22)20-9-5-8-19)23(2)17(26)24(15(13)25)10-11-6-3-4-7-12(11)18/h3-4,6-7H,5,8-10,19H2,1-2H3,(H,20,21)/p+1

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)=-17.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.856 g/mol  logS: -3.45746  SlogP: 1.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725546  Sterimol/B1: 2.05952  Sterimol/B2: 2.43605  Sterimol/B3: 5.86069
  Sterimol/B4: 7.9311  Sterimol/L: 18.7287 
 
 Surface and Volume Properties
  Accessible surface: 639.612  Positive charged surface: 475.227  Negative charged surface: 164.385  Volume: 349.75
  Hydrophobic surface: 462.107  Hydrophilic surface: 177.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00704349
CHEMBRIDGE-ZINC02205470