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


NCID-ZINC04721115

 MMsINC code: MMs02396905
Type: Neutral
Formula: C5H9N3O
SMILES:   OC1=NC(NC(C1)C)=N
InChI:   InChI=1/C5H9N3O/c1-3-2-4(9)8-5(6)7-3/h3H,2H2,1H3,(H3,6,7,8,9)/t3-/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)=-33.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.147 g/mol  logS: -0.46841  SlogP: 0.25947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.368528  Sterimol/B1: 1.83253  Sterimol/B2: 2.60623  Sterimol/B3: 3.64837
  Sterimol/B4: 6.40715  Sterimol/L: 7.6598 
 
 Surface and Volume Properties
  Accessible surface: 299.483  Positive charged surface: 209.71  Negative charged surface: 89.7734  Volume: 121.125
  Hydrophobic surface: 112.641  Hydrophilic surface: 186.842
 
 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.