MMsINC Database Search


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MMsINC code: MMs03903136

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1-c1nc(N)c(C#N)c(-c2cc(OC)cc(OC)c2)c1C

InChI:

InChI=1/C21H17Cl2N3O2/c1-11-19(12-6-14(27-2)9-15(7-12)28-3)17(10-24)21(25)26-20(11)16-5-4-13(22)8-18(16)23/h4-9H,1-3H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.065 kcal/mol

Physical Properties
Molecular Weight: 414.292 g/mol	logS: -7.06118	SlogP: 5.5019	Reactive groups: 0

Topological Properties
Globularity: 0.0992819	Sterimol/B1: 3.68657	Sterimol/B2: 3.8949	Sterimol/B3: 4.0144
Sterimol/B4: 7.23988	Sterimol/L: 16.7777

Surface and Volume Properties
Accessible surface: 639.804	Positive charged surface: 359.29	Negative charged surface: 277.886	Volume: 370
Hydrophobic surface: 491.375	Hydrophilic surface: 148.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.