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


CHEMDIV-ZINC07004205

 MMsINC code: MMs01070328
Type: Neutral
Formula: C18H18ClN5O2
SMILES:   Clc1ccc(NC(=O)C2CCCN(C2)c2ncnc3onc(c23)C)cc1
InChI:   InChI=1/C18H18ClN5O2/c1-11-15-16(20-10-21-18(15)26-23-11)24-8-2-3-12(9-24)17(25)22-14-6-4-13(19)5-7-14/h4-7,10,12H,2-3,8-9H2,1H3,(H,22,25)/t12-/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)=110.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.828 g/mol  logS: -5.13691  SlogP: 3.43472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135947  Sterimol/B1: 2.07401  Sterimol/B2: 2.8328  Sterimol/B3: 6.48438
  Sterimol/B4: 7.62389  Sterimol/L: 17.6124 
 
 Surface and Volume Properties
  Accessible surface: 598.708  Positive charged surface: 347.309  Negative charged surface: 248.025  Volume: 330.875
  Hydrophobic surface: 459.433  Hydrophilic surface: 139.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.