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


AURORAFEINCHEMIE-ZINC03985050

 MMsINC code: MMs00459871
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=C1N(CCCn2ccnc2)C(=O)NC1C(CC)C
InChI:   InChI=1/C13H20N4O2/c1-3-10(2)11-12(18)17(13(19)15-11)7-4-6-16-8-5-14-9-16/h5,8-11H,3-4,6-7H2,1-2H3,(H,15,19)/t10-,11-/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)=6.56968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -1.7748  SlogP: 1.5061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117502  Sterimol/B1: 2.3861  Sterimol/B2: 2.93832  Sterimol/B3: 4.72809
  Sterimol/B4: 5.94098  Sterimol/L: 14.6082 
 
 Surface and Volume Properties
  Accessible surface: 512.581  Positive charged surface: 372.776  Negative charged surface: 139.805  Volume: 258.125
  Hydrophobic surface: 340.979  Hydrophilic surface: 171.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.