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


PUBCHEM-ZINC01612608

 MMsINC code: MMs02816245
Type: Ionized
Formula: C11H17N6O2+
SMILES:   OC1C([NH3+])C(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H16N6O2/c12-7-5(2-18)1-6(9(7)19)17-4-16-8-10(13)14-3-15-11(8)17/h3-7,9,18-19H,1-2,12H2,(H2,13,14,15)/p+1/t5-,6-,7-,9+/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)=34.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -1.08692  SlogP: -1.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428103  Sterimol/B1: 2.55199  Sterimol/B2: 2.72155  Sterimol/B3: 3.40954
  Sterimol/B4: 6.17615  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 461.287  Positive charged surface: 385.698  Negative charged surface: 75.5886  Volume: 237.75
  Hydrophobic surface: 184.796  Hydrophilic surface: 276.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs02816244
PUBCHEM-ZINC01612608