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


PUBCHEM-ZINC01592948

 MMsINC code: MMs02815690
Type: Neutral
Formula: C11H15N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C)NC)CC=C
InChI:   InChI=1/C11H15N5O2/c1-5-6-16-8-7(9(17)15(4)11(16)18)14(3)10(12-2)13-8/h5H,1,6H2,2-4H3,(H,12,13)

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)=-18.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.274 g/mol  logS: -1.58276  SlogP: 1.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655042  Sterimol/B1: 2.59533  Sterimol/B2: 3.1185  Sterimol/B3: 3.42184
  Sterimol/B4: 7.17958  Sterimol/L: 11.7947 
 
 Surface and Volume Properties
  Accessible surface: 473.981  Positive charged surface: 378.662  Negative charged surface: 95.3186  Volume: 232.75
  Hydrophobic surface: 312.689  Hydrophilic surface: 161.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.