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


CHEMDIV-ZINC05157609

 MMsINC code: MMs00993620
Type: Neutral
Formula: C16H17N3O3
SMILES:   o1c2c(ncnc2NC(CC(C)C)C(O)=O)c2c1cccc2
InChI:   InChI=1/C16H17N3O3/c1-9(2)7-11(16(20)21)19-15-14-13(17-8-18-15)10-5-3-4-6-12(10)22-14/h3-6,8-9,11H,7H2,1-2H3,(H,20,21)(H,17,18,19)/t11-/m0/s1

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)=57.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -5.21153  SlogP: 3.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107669  Sterimol/B1: 2.19945  Sterimol/B2: 3.87592  Sterimol/B3: 4.29299
  Sterimol/B4: 7.48073  Sterimol/L: 15.116 
 
 Surface and Volume Properties
  Accessible surface: 541.057  Positive charged surface: 349.629  Negative charged surface: 186.523  Volume: 281.5
  Hydrophobic surface: 334.907  Hydrophilic surface: 206.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00993621
CHEMDIV-ZINC05157609