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


NCID-ZINC05116954

 MMsINC code: MMs02442595
Type: Neutral
Formula: C10H13N7O2
SMILES:   O=C1N=C(Nc2[nH]cc(c12)C(=O)NCCC(N)=N)N
InChI:   InChI=1/C10H13N7O2/c11-5(12)1-2-14-8(18)4-3-15-7-6(4)9(19)17-10(13)16-7/h3H,1-2H2,(H3,11,12)(H,14,18)(H4,13,15,16,17,19)

Download   format file 
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)=4.25637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.261 g/mol  logS: -1.40051  SlogP: -1.04903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00576951  Sterimol/B1: 2.37658  Sterimol/B2: 2.37946  Sterimol/B3: 3.91056
  Sterimol/B4: 4.59839  Sterimol/L: 16.8648 
 
 Surface and Volume Properties
  Accessible surface: 470.926  Positive charged surface: 306.996  Negative charged surface: 163.93  Volume: 228.125
  Hydrophobic surface: 108.53  Hydrophilic surface: 362.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02442596
NCID-ZINC05116954