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


IFLAB-ZINC05251489

 MMsINC code: MMs02083206
Type: Neutral
Formula: C15H17ClN4O2
SMILES:   Clc1cc(NC(=O)C(=O)NCCCn2ccnc2)c(cc1)C
InChI:   InChI=1/C15H17ClN4O2/c1-11-3-4-12(16)9-13(11)19-15(22)14(21)18-5-2-7-20-8-6-17-10-20/h3-4,6,8-10H,2,5,7H2,1H3,(H,18,21)(H,19,22)

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)=60.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.78 g/mol  logS: -3.14864  SlogP: 2.25632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270016  Sterimol/B1: 1.969  Sterimol/B2: 3.18729  Sterimol/B3: 3.79015
  Sterimol/B4: 8.02014  Sterimol/L: 18.3207 
 
 Surface and Volume Properties
  Accessible surface: 587.188  Positive charged surface: 364.135  Negative charged surface: 223.053  Volume: 292.625
  Hydrophobic surface: 463.05  Hydrophilic surface: 124.138
 
 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: no related molecules available.