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


CHEMBRIDGE-ZINC01084971

 MMsINC code: MMs00659727
Type: Neutral
Formula: C19H18N4O3
SMILES:   Oc1n(nc(C)c1\C=N\NC(=O)C(O)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C19H18N4O3/c1-13-16(19(26)23(22-13)15-10-6-3-7-11-15)12-20-21-18(25)17(24)14-8-4-2-5-9-14/h2-12,17,24,26H,1H3,(H,21,25)/b20-12+/t17-/m0/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)=136.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -3.75222  SlogP: 2.16552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591107  Sterimol/B1: 2.15871  Sterimol/B2: 4.05553  Sterimol/B3: 4.09261
  Sterimol/B4: 8.57149  Sterimol/L: 17.814 
 
 Surface and Volume Properties
  Accessible surface: 627.239  Positive charged surface: 347.332  Negative charged surface: 279.906  Volume: 332.625
  Hydrophobic surface: 482.301  Hydrophilic surface: 144.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.