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


IBS-ZINC02356776

 MMsINC code: MMs01842018
Type: Neutral
Formula: C20H19N5O2
SMILES:   Oc1ccc(cc1)C1N2C(=NC(=CC2=O)C)N=C(N1)Nc1ccc(cc1)C
InChI:   InChI=1/C20H19N5O2/c1-12-3-7-15(8-4-12)22-19-23-18(14-5-9-16(26)10-6-14)25-17(27)11-13(2)21-20(25)24-19/h3-11,18,26H,1-2H3,(H2,21,22,23,24)/t18-/m1/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)=12.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.76459  SlogP: 2.96802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217199  Sterimol/B1: 3.22925  Sterimol/B2: 5.79325  Sterimol/B3: 6.10625
  Sterimol/B4: 6.88316  Sterimol/L: 14.3151 
 
 Surface and Volume Properties
  Accessible surface: 613.924  Positive charged surface: 374.036  Negative charged surface: 239.888  Volume: 341.625
  Hydrophobic surface: 463.355  Hydrophilic surface: 150.569
 
 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: no related molecules available.