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


PUBCHEM-ZINC06694500

 MMsINC code: MMs03842596
Type: Neutral
Formula: C7H11N3O2
SMILES:   OC(=O)C(N)CCc1[nH]cnc1
InChI:   InChI=1/C7H11N3O2/c8-6(7(11)12)2-1-5-3-9-4-10-5/h3-4,6H,1-2,8H2,(H,9,10)(H,11,12)/t6-/m1/s1

Download   format file 
Drug Similarity  |  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)=21.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.06602  SlogP: -0.24583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105878  Sterimol/B1: 2.22365  Sterimol/B2: 2.55444  Sterimol/B3: 3.98074
  Sterimol/B4: 4.71788  Sterimol/L: 11.5623 
 
 Surface and Volume Properties
  Accessible surface: 366.034  Positive charged surface: 281.871  Negative charged surface: 84.163  Volume: 159.125
  Hydrophobic surface: 173.068  Hydrophilic surface: 192.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03842597
PUBCHEM-ZINC06694500