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


AURORAFEINCHEMIE-ZINC01575532

 MMsINC code: MMs00448575
Type: Neutral
Formula: C15H21N5O4
SMILES:   OC(=O)C(NC(=O)CNC(=O)c1ccccc1)CCCNC(N)=N
InChI:   InChI=1/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m1/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)=16.4068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -2.4235  SlogP: -0.75093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446251  Sterimol/B1: 3.00866  Sterimol/B2: 4.69294  Sterimol/B3: 4.695
  Sterimol/B4: 7.32176  Sterimol/L: 19.4297 
 
 Surface and Volume Properties
  Accessible surface: 630.179  Positive charged surface: 399.596  Negative charged surface: 230.583  Volume: 312.625
  Hydrophobic surface: 309.33  Hydrophilic surface: 320.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.