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


COMGENEX-ZINC06690127

 MMsINC code: MMs01185392
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CNC(=O)CC
InChI:   InChI=1/C14H17N3O3/c1-3-13(18)15-8-12-16-10-7-9(14(19)20)5-6-11(10)17(12)4-2/h5-7H,3-4,8H2,1-2H3,(H,15,18)(H,19,20)

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)=19.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.18228  SlogP: 2.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597816  Sterimol/B1: 2.55728  Sterimol/B2: 3.53754  Sterimol/B3: 4.06626
  Sterimol/B4: 5.92333  Sterimol/L: 16.8796 
 
 Surface and Volume Properties
  Accessible surface: 515.638  Positive charged surface: 326.306  Negative charged surface: 189.332  Volume: 265.125
  Hydrophobic surface: 304.099  Hydrophilic surface: 211.539
 
 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


MMs01185393
COMGENEX-ZINC06690127