MMsINC Database Search


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MMsINC code: MMs01797907

Type: Neutral
Formula: C₂₀H₁₂Cl₃N₃

SMILES:

Clc1ccccc1-c1nc(Nc2ccc(Cl)cc2Cl)c2c(n1)cccc2

InChI:

InChI=1/C20H12Cl3N3/c21-12-9-10-18(16(23)11-12)25-20-14-6-2-4-8-17(14)24-19(26-20)13-5-1-3-7-15(13)22/h1-11H,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.896 kcal/mol

Physical Properties
Molecular Weight: 400.696 g/mol	logS: -8.95453	SlogP: 7.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0252604	Sterimol/B1: 2.73836	Sterimol/B2: 3.26057	Sterimol/B3: 6.53749
Sterimol/B4: 7.42538	Sterimol/L: 14.0748

Surface and Volume Properties
Accessible surface: 588.129	Positive charged surface: 236.062	Negative charged surface: 341.201	Volume: 340.125
Hydrophobic surface: 556.37	Hydrophilic surface: 31.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.