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


IBS-ZINC02304757

 MMsINC code: MMs01828159
Type: Neutral
Formula: C19H23N5O3
SMILES:   O1Cc2[nH]c3N=C(NN)N(C(=O)c3c2CC1(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C19H23N5O3/c1-4-19(2)9-13-14(10-27-19)21-16-15(13)17(25)24(18(22-16)23-20)11-5-7-12(26-3)8-6-11/h5-8,21H,4,9-10,20H2,1-3H3,(H,22,23)/t19-/m0/s1

Download   format file 
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)=131.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.425 g/mol  logS: -3.9505  SlogP: 2.64227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519076  Sterimol/B1: 2.70146  Sterimol/B2: 3.2934  Sterimol/B3: 4.22545
  Sterimol/B4: 7.92583  Sterimol/L: 18.0604 
 
 Surface and Volume Properties
  Accessible surface: 618.673  Positive charged surface: 440.701  Negative charged surface: 177.972  Volume: 344.25
  Hydrophobic surface: 402.353  Hydrophilic surface: 216.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.