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


AURORAFEINCHEMIE-ZINC05218542

 MMsINC code: MMs00472961
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1c2c(nc(nc2NC(CC(C)C)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C17H19N3O3/c1-9(2)8-12(17(21)22)20-16-15-14(18-10(3)19-16)11-6-4-5-7-13(11)23-15/h4-7,9,12H,8H2,1-3H3,(H,21,22)(H,18,19,20)/t12-/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)=58.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -5.20382  SlogP: 3.59562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123823  Sterimol/B1: 2.0655  Sterimol/B2: 3.34304  Sterimol/B3: 5.54353
  Sterimol/B4: 8.76372  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 571.354  Positive charged surface: 361.584  Negative charged surface: 203.683  Volume: 300.625
  Hydrophobic surface: 399.271  Hydrophilic surface: 172.083
 
 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


MMs00472962
AURORAFEINCHEMIE-ZINC05218542