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


NCID-ZINC01669635

 MMsINC code: MMs02305699
Type: Neutral
Formula: C15H14ClN5O2
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)CC(OCC)=O)cc1
InChI:   InChI=1/C15H14ClN5O2/c1-2-23-12(22)7-21-9-19-13-14(17-8-18-15(13)21)20-11-5-3-10(16)4-6-11/h3-6,8-9H,2,7H2,1H3,(H,17,18,20)

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)=59.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.763 g/mol  logS: -4.7672  SlogP: 3.0528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505578  Sterimol/B1: 2.72528  Sterimol/B2: 3.38534  Sterimol/B3: 4.26533
  Sterimol/B4: 5.53402  Sterimol/L: 19.352 
 
 Surface and Volume Properties
  Accessible surface: 583.54  Positive charged surface: 371.699  Negative charged surface: 211.841  Volume: 293.875
  Hydrophobic surface: 432.153  Hydrophilic surface: 151.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.