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


NCID-ZINC01596681

 MMsINC code: MMs02250639
Type: Neutral
Formula: C12H18N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)C(CC)CC)C
InChI:   InChI=1/C12H18N4O2/c1-5-7(6-2)9-13-8-10(14-9)15(3)12(18)16(4)11(8)17/h7H,5-6H2,1-4H3,(H,13,14)

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)=-10.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.302 g/mol  logS: -2.22059  SlogP: 1.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12313  Sterimol/B1: 2.46741  Sterimol/B2: 3.83029  Sterimol/B3: 5.10956
  Sterimol/B4: 5.30318  Sterimol/L: 13.5132 
 
 Surface and Volume Properties
  Accessible surface: 475.792  Positive charged surface: 356.764  Negative charged surface: 119.028  Volume: 241.125
  Hydrophobic surface: 322.74  Hydrophilic surface: 153.052
 
 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.