MMsINC Database Search


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MMsINC code: MMs00999761

Type: Neutral
Formula: C₂₁H₁₅Cl₂N₃O

SMILES:

Clc1ccccc1-c1nc(Nc2cc(Cl)ccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C21H15Cl2N3O/c1-27-19-11-10-13(22)12-18(19)25-21-15-7-3-5-9-17(15)24-20(26-21)14-6-2-4-8-16(14)23/h2-12H,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.338 kcal/mol

Physical Properties
Molecular Weight: 396.277 g/mol	logS: -8.27062	SlogP: 6.3558	Reactive groups: 0

Topological Properties
Globularity: 0.0314557	Sterimol/B1: 3.0932	Sterimol/B2: 3.7348	Sterimol/B3: 5.97266
Sterimol/B4: 7.57561	Sterimol/L: 15.13

Surface and Volume Properties
Accessible surface: 599.331	Positive charged surface: 318.81	Negative charged surface: 271.27	Volume: 350.875
Hydrophobic surface: 558.507	Hydrophilic surface: 40.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.