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


PUBCHEM-ZINC06488628

MMsINC code: MMs03763365

Type: Neutral
Formula: C7H15N3O2
SMILES:   O=C(N)C1NC(N(O)C)CC1C
InChI:   InChI=1/C7H15N3O2/c1-4-3-5(10(2)12)9-6(4)7(8)11/h4-6,9,12H,3H2,1-2H3,(H2,8,11)/t4-,5-,6-/m1/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)=38.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.216 g/mol  logS: 0.15875  SlogP: -0.8832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155934  Sterimol/B1: 2.42727  Sterimol/B2: 3.09082  Sterimol/B3: 3.50843
  Sterimol/B4: 5.7846  Sterimol/L: 10.8443 
 
 Surface and Volume Properties
  Accessible surface: 366.91  Positive charged surface: 284.966  Negative charged surface: 81.9441  Volume: 169.125
  Hydrophobic surface: 190.22  Hydrophilic surface: 176.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.