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


NCID-ZINC05542014

 MMsINC code: MMs02472357
Type: Neutral
Formula: C11H16N6O
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C(N)C(CC)C
InChI:   InChI=1/C11H16N6O/c1-3-6(2)7(12)11(18)17-10-8-9(14-4-13-8)15-5-16-10/h4-7H,3,12H2,1-2H3,(H2,13,14,15,16,17,18)/t6-,7+/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)=61.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -2.92262  SlogP: 0.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771667  Sterimol/B1: 2.81578  Sterimol/B2: 3.01593  Sterimol/B3: 4.2025
  Sterimol/B4: 6.2158  Sterimol/L: 14.2056 
 
 Surface and Volume Properties
  Accessible surface: 471.037  Positive charged surface: 361.728  Negative charged surface: 109.309  Volume: 235
  Hydrophobic surface: 235.266  Hydrophilic surface: 235.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02472358
NCID-ZINC05542014