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


CHEMBLOCK-ZINC00081918

 MMsINC code: MMs00494828
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1ccc(O)cc1OCC)CCC
InChI:   InChI=1/C18H20N4O3/c1-3-5-13-16-15(11-7-6-10(23)8-14(11)24-4-2)12(9-19)17(20)25-18(16)22-21-13/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22)/t15-/m1/s1

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)=65.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.08077  SlogP: 2.68465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403086  Sterimol/B1: 2.87562  Sterimol/B2: 4.79593  Sterimol/B3: 5.31198
  Sterimol/B4: 7.88815  Sterimol/L: 12.741 
 
 Surface and Volume Properties
  Accessible surface: 555.908  Positive charged surface: 355.143  Negative charged surface: 200.765  Volume: 321.625
  Hydrophobic surface: 285.348  Hydrophilic surface: 270.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.