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


COMGENEX-ZINC06722058

 MMsINC code: MMs01192719
Type: Neutral
Formula: C15H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)CNC(=O)CC
InChI:   InChI=1/C15H19N3O3/c1-4-14(19)16-8-13-17-11-7-10(15(20)21)5-6-12(11)18(13)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,19)(H,20,21)

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)=27.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.50949  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074983  Sterimol/B1: 2.96687  Sterimol/B2: 3.95987  Sterimol/B3: 4.09096
  Sterimol/B4: 6.58139  Sterimol/L: 16.8381 
 
 Surface and Volume Properties
  Accessible surface: 537.285  Positive charged surface: 340.902  Negative charged surface: 196.383  Volume: 279.125
  Hydrophobic surface: 305.862  Hydrophilic surface: 231.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01192720
COMGENEX-ZINC06722058