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


NCID-ZINC01612352

 MMsINC code: MMs02262746
Type: Ionized
Formula: C10H16N7O2+
SMILES:   OC1C([NH3+])C(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H15N7O2/c11-6-4(2-18)1-5(8(6)19)17-10-7(15-16-17)9(12)13-3-14-10/h3-6,8,18-19H,1-2,11H2,(H2,12,13,14)/p+1/t4-,5-,6-,8+/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)=37.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.285 g/mol  logS: -0.439  SlogP: -2.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137354  Sterimol/B1: 2.49783  Sterimol/B2: 3.94176  Sterimol/B3: 4.6529
  Sterimol/B4: 5.50495  Sterimol/L: 13.5857 
 
 Surface and Volume Properties
  Accessible surface: 467.021  Positive charged surface: 354.893  Negative charged surface: 112.127  Volume: 233.5
  Hydrophobic surface: 144.529  Hydrophilic surface: 322.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs02262745
NCID-ZINC01612352