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MMsINC code: MMs00165181

Type: Neutral
Formula: C₂₀H₁₈ClN₅O₃

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2cc(OC)c(OC)c(OC)c2)cc1

InChI:

InChI=1/C20H18ClN5O3/c1-27-16-8-13(9-17(28-2)18(16)29-3)25-19-15-10-24-26(20(15)23-11-22-19)14-6-4-12(21)5-7-14/h4-11H,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.878 kcal/mol

Physical Properties
Molecular Weight: 411.849 g/mol	logS: -5.86984	SlogP: 4.2383	Reactive groups: 0

Topological Properties
Globularity: 0.039673	Sterimol/B1: 2.01969	Sterimol/B2: 2.77006	Sterimol/B3: 4.36867
Sterimol/B4: 9.08844	Sterimol/L: 20.6076

Surface and Volume Properties
Accessible surface: 671.365	Positive charged surface: 464.579	Negative charged surface: 202.033	Volume: 367.375
Hydrophobic surface: 580.172	Hydrophilic surface: 91.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules: no related molecules available.