MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00267629

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₄

SMILES:

Clc1nc(nc(n1)Nc1cc(OC)c(OC)cc1)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H20ClN5O4/c1-26-13-7-5-11(9-15(13)28-3)21-18-23-17(20)24-19(25-18)22-12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3,(H2,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7372 kcal/mol

Physical Properties
Molecular Weight: 417.853 g/mol	logS: -6.43187	SlogP: 4.0466	Reactive groups: 0

Topological Properties
Globularity: 0.0664774	Sterimol/B1: 3.75401	Sterimol/B2: 4.19323	Sterimol/B3: 4.53956
Sterimol/B4: 5.28787	Sterimol/L: 21.1313

Surface and Volume Properties
Accessible surface: 672.557	Positive charged surface: 491.613	Negative charged surface: 180.944	Volume: 373.75
Hydrophobic surface: 539.939	Hydrophilic surface: 132.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.