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


ENAMINE-ZINC02650778

 MMsINC code: MMs01275282
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C)C(=O)N(CCCC)C(N)=C1N
InChI:   InChI=1/C9H16N4O2/c1-3-4-5-13-7(11)6(10)8(14)12(2)9(13)15/h3-5,10-11H2,1-2H3

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)=21.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -1.0483  SlogP: -0.233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817954  Sterimol/B1: 2.13915  Sterimol/B2: 4.06907  Sterimol/B3: 4.22437
  Sterimol/B4: 4.90303  Sterimol/L: 12.7227 
 
 Surface and Volume Properties
  Accessible surface: 417.662  Positive charged surface: 320.616  Negative charged surface: 97.0462  Volume: 202.25
  Hydrophobic surface: 228.192  Hydrophilic surface: 189.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.