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


PUBCHEM-ZINC03783414

 MMsINC code: MMs03075995
Type: Neutral
Formula: C13H17N5O2
SMILES:   O1C(CCC1n1c2ncnc(NC3CC3)c2nc1)CO
InChI:   InChI=1/C13H17N5O2/c19-5-9-3-4-10(20-9)18-7-16-11-12(17-8-1-2-8)14-6-15-13(11)18/h6-10,19H,1-5H2,(H,14,15,17)/t9-,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)=54.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.39926  SlogP: 1.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441709  Sterimol/B1: 2.50551  Sterimol/B2: 2.51105  Sterimol/B3: 4.00603
  Sterimol/B4: 6.19865  Sterimol/L: 16.0514 
 
 Surface and Volume Properties
  Accessible surface: 523.776  Positive charged surface: 407.283  Negative charged surface: 116.493  Volume: 259.375
  Hydrophobic surface: 318.814  Hydrophilic surface: 204.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.