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


MAYBRIDGE-ZINC04323335

 MMsINC code: MMs02165890
Type: Neutral
Formula: C7H13N3O2
SMILES:   O=C1NCCCCC1N\C=N\O
InChI:   InChI=1/C7H13N3O2/c11-7-6(9-5-10-12)3-1-2-4-8-7/h5-6,12H,1-4H2,(H,8,11)(H,9,10)/t6-/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)=63.3014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -0.40133  SlogP: -0.3378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285701  Sterimol/B1: 3.00711  Sterimol/B2: 3.116  Sterimol/B3: 4.59266
  Sterimol/B4: 4.81496  Sterimol/L: 10.6812 
 
 Surface and Volume Properties
  Accessible surface: 355.575  Positive charged surface: 261.084  Negative charged surface: 94.4911  Volume: 159.875
  Hydrophobic surface: 193.139  Hydrophilic surface: 162.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.