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


NCID-ZINC04537206

MMsINC code: MMs02390558

Type: Neutral
Formula: C11H13ClN4O
SMILES:   Clc1ncnc2n(cnc12)C1CCCCC1O
InChI:   InChI=1/C11H13ClN4O/c12-10-9-11(14-5-13-10)16(6-15-9)7-3-1-2-4-8(7)17/h5-8,17H,1-4H2/t7-,8+/m0/s1

Download   format file 
Drug Similarity  |  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)=95.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.705 g/mol  logS: -3.16488  SlogP: 2.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21519  Sterimol/B1: 2.5577  Sterimol/B2: 3.44871  Sterimol/B3: 4.28882
  Sterimol/B4: 5.54931  Sterimol/L: 11.8999 
 
 Surface and Volume Properties
  Accessible surface: 427.986  Positive charged surface: 269.26  Negative charged surface: 158.726  Volume: 218.625
  Hydrophobic surface: 288.846  Hydrophilic surface: 139.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.