MMsINC Database Search


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MMsINC code: MMs00216691

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(-c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C20H13Cl2N3O2/c21-11-5-7-13(15(22)9-11)20(27)23-12-6-8-18(26)14(10-12)19-24-16-3-1-2-4-17(16)25-19/h1-10,26H,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8282 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -7.56686	SlogP: 5.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0140691	Sterimol/B1: 2.68326	Sterimol/B2: 3.54243	Sterimol/B3: 3.75134
Sterimol/B4: 8.00591	Sterimol/L: 19.064

Surface and Volume Properties
Accessible surface: 621.185	Positive charged surface: 288.574	Negative charged surface: 332.61	Volume: 338.625
Hydrophobic surface: 528.31	Hydrophilic surface: 92.875

Pharmacophoric Properties
Hydrogen bond donors: 4	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.