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


CHEMBRIDGE-ZINC04947187

 MMsINC code: MMs00812251
Type: Neutral
Formula: C17H18N6O
SMILES:   Oc1ccc(cc1C)/C(=N\Nc1ncnc(-n2ncc(c2)C)c1)/C
InChI:   InChI=1/C17H18N6O/c1-11-8-20-23(9-11)17-7-16(18-10-19-17)22-21-13(3)14-4-5-15(24)12(2)6-14/h4-10,24H,1-3H3,(H,18,19,22)/b21-13+

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)=88.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.372 g/mol  logS: -2.95135  SlogP: 2.82084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494506  Sterimol/B1: 2.10716  Sterimol/B2: 2.41285  Sterimol/B3: 2.56669
  Sterimol/B4: 7.32152  Sterimol/L: 19.8149 
 
 Surface and Volume Properties
  Accessible surface: 603.863  Positive charged surface: 401.101  Negative charged surface: 202.763  Volume: 315.625
  Hydrophobic surface: 437.592  Hydrophilic surface: 166.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.