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


IBS-ZINC00055887

 MMsINC code: MMs01729003
Type: Neutral
Formula: C15H18N4O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C15H18N4O2/c1-10-14(11(2)18-17-10)7-8-15(21)19-16-9-12-3-5-13(20)6-4-12/h3-6,9,20H,7-8H2,1-2H3,(H,17,18)(H,19,21)/b16-9+

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)=65.3735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.335 g/mol  logS: -2.18241  SlogP: 1.81501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526796  Sterimol/B1: 2.14494  Sterimol/B2: 3.58535  Sterimol/B3: 4.2481
  Sterimol/B4: 7.21521  Sterimol/L: 18.1918 
 
 Surface and Volume Properties
  Accessible surface: 564.373  Positive charged surface: 360.26  Negative charged surface: 204.112  Volume: 280.875
  Hydrophobic surface: 366.005  Hydrophilic surface: 198.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.