MMsINC Database Search


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MMsINC code: MMs00535640

Type: Neutral
Formula: C₂₀H₁₁Cl₃N₂O

SMILES:

Clc1ccc(\N=C\c2ccc(Cl)cc2Cl)cc1-c1oc2c(n1)cccc2

InChI:

InChI=1/C20H11Cl3N2O/c21-13-6-5-12(17(23)9-13)11-24-14-7-8-16(22)15(10-14)20-25-18-3-1-2-4-19(18)26-20/h1-11H/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7049 kcal/mol

Physical Properties
Molecular Weight: 401.68 g/mol	logS: -8.82816	SlogP: 7.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0173082	Sterimol/B1: 2.76146	Sterimol/B2: 3.77148	Sterimol/B3: 3.93215
Sterimol/B4: 6.67709	Sterimol/L: 19.815

Surface and Volume Properties
Accessible surface: 623.688	Positive charged surface: 267.157	Negative charged surface: 356.531	Volume: 340.625
Hydrophobic surface: 579.21	Hydrophilic surface: 44.478

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.