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


IBS-ZINC05163656

 MMsINC code: MMs01926288
Type: Neutral
Formula: C10H14ClN5O2
SMILES:   Clc1nc(N2CCC(CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C10H14ClN5O2/c1-6-2-4-15(5-3-6)9-7(16(17)18)8(12)13-10(11)14-9/h6H,2-5H2,1H3,(H2,12,13,14)

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)=64.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.708 g/mol  logS: -3.95418  SlogP: 1.8567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122895  Sterimol/B1: 3.62308  Sterimol/B2: 3.62556  Sterimol/B3: 4.00274
  Sterimol/B4: 6.2458  Sterimol/L: 13.2428 
 
 Surface and Volume Properties
  Accessible surface: 462.66  Positive charged surface: 262.254  Negative charged surface: 200.406  Volume: 233.375
  Hydrophobic surface: 268.831  Hydrophilic surface: 193.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.