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


PUBCHEM-ZINC02012147

 MMsINC code: MMs02849887
Type: Ionized
Formula: C17H21ClN5O3+
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CC(O)C[NH+](CC)CC
InChI:   InChI=1/C17H20ClN5O3/c1-3-22(4-2)8-11(24)9-23-13-6-5-10(18)7-12(13)19-14-15(23)20-17(26)21-16(14)25/h5-7,11,24H,3-4,8-9H2,1-2H3,(H,21,25,26)/p+1/t11-/m0/s1

Download   format file 
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)=46.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.84 g/mol  logS: -4.00458  SlogP: 0.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640809  Sterimol/B1: 3.39787  Sterimol/B2: 3.4702  Sterimol/B3: 5.00976
  Sterimol/B4: 8.08154  Sterimol/L: 14.8635 
 
 Surface and Volume Properties
  Accessible surface: 609.636  Positive charged surface: 361.004  Negative charged surface: 248.632  Volume: 338.75
  Hydrophobic surface: 369.832  Hydrophilic surface: 239.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02849886
PUBCHEM-ZINC02012147