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


PUBCHEM-ZINC03871731

 MMsINC code: MMs03080663
Type: Neutral
Formula: C17H16N8
SMILES:   [nH]1c2cc(ccc2nc1Cc1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)

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)=59.3194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.371 g/mol  logS: -4.59661  SlogP: 1.59811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572283  Sterimol/B1: 2.71898  Sterimol/B2: 2.76272  Sterimol/B3: 5.03054
  Sterimol/B4: 5.91926  Sterimol/L: 18.6255 
 
 Surface and Volume Properties
  Accessible surface: 578.126  Positive charged surface: 361.286  Negative charged surface: 216.84  Volume: 305.375
  Hydrophobic surface: 257.092  Hydrophilic surface: 321.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03080664
PUBCHEM-ZINC03871731