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


ENAMINE-ZINC03074281

 MMsINC code: MMs01289715
Type: Neutral
Formula: C7H12N4
SMILES:   n1c(cc(nc1N(N)C)C)C
InChI:   InChI=1/C7H12N4/c1-5-4-6(2)10-7(9-5)11(3)8/h4H,8H2,1-3H3

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)=35.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.201 g/mol  logS: -1.29265  SlogP: 0.40334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422052  Sterimol/B1: 2.13636  Sterimol/B2: 2.40822  Sterimol/B3: 2.61825
  Sterimol/B4: 7.27218  Sterimol/L: 10.1084 
 
 Surface and Volume Properties
  Accessible surface: 366.281  Positive charged surface: 281.606  Negative charged surface: 84.6752  Volume: 157.5
  Hydrophobic surface: 287.164  Hydrophilic surface: 79.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.