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


PUBCHEM-ZINC02012140

 MMsINC code: MMs02849874
Type: Neutral
Formula: C17H20ClN5O3
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CCCN(CCO)CC
InChI:   InChI=1/C17H20ClN5O3/c1-2-22(8-9-24)6-3-7-23-13-5-4-11(18)10-12(13)19-14-15(23)20-17(26)21-16(14)25/h4-5,10,24H,2-3,6-9H2,1H3,(H,21,25,26)

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)=70.4429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.832 g/mol  logS: -3.90353  SlogP: 1.5851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702769  Sterimol/B1: 3.15094  Sterimol/B2: 3.41862  Sterimol/B3: 4.79448
  Sterimol/B4: 8.61565  Sterimol/L: 15.0553 
 
 Surface and Volume Properties
  Accessible surface: 603.907  Positive charged surface: 366.525  Negative charged surface: 237.383  Volume: 333.5
  Hydrophobic surface: 363.31  Hydrophilic surface: 240.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02849875
PUBCHEM-ZINC02012140