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


PUBCHEM-ZINC06481987

 MMsINC code: MMs03758357
Type: Neutral
Formula: C12H16N4O2
SMILES:   O1C(CCC1n1c2nccc(NC)c2nc1)CO
InChI:   InChI=1/C12H16N4O2/c1-13-9-4-5-14-12-11(9)15-7-16(12)10-3-2-8(6-17)18-10/h4-5,7-8,10,17H,2-3,6H2,1H3,(H,13,14)/t8-,10+/m0/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)=63.4729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.286 g/mol  logS: -1.84718  SlogP: 1.2384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474636  Sterimol/B1: 2.56947  Sterimol/B2: 3.10251  Sterimol/B3: 3.42802
  Sterimol/B4: 5.45459  Sterimol/L: 14.8932 
 
 Surface and Volume Properties
  Accessible surface: 474.631  Positive charged surface: 395.077  Negative charged surface: 79.5547  Volume: 236.875
  Hydrophobic surface: 356.361  Hydrophilic surface: 118.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.