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


IBS-ZINC02393925

 MMsINC code: MMs01849535
Type: Neutral
Formula: C18H18N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NN)C
InChI:   InChI=1/C18H18N6O2/c1-22-15-14(16(25)23(2)18(22)26)24(17(20-15)21-19)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10,19H2,1-2H3,(H,20,21)

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)=52.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.382 g/mol  logS: -4.63666  SlogP: 2.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149011  Sterimol/B1: 4.25342  Sterimol/B2: 4.67462  Sterimol/B3: 6.00773
  Sterimol/B4: 6.10898  Sterimol/L: 15.5926 
 
 Surface and Volume Properties
  Accessible surface: 580.064  Positive charged surface: 393.663  Negative charged surface: 176.258  Volume: 321.875
  Hydrophobic surface: 402.455  Hydrophilic surface: 177.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.