MMsINC Database Search


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MMsINC code: MMs00686719

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H13Cl2N3O/c21-12-9-10-13(15(22)11-12)20(26)25-16-6-2-1-5-14(16)19-23-17-7-3-4-8-18(17)24-19/h1-11H,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2124 kcal/mol

Physical Properties
Molecular Weight: 382.25 g/mol	logS: -7.92881	SlogP: 5.789	Reactive groups: 0

Topological Properties
Globularity: 0.0152365	Sterimol/B1: 2.52937	Sterimol/B2: 2.62675	Sterimol/B3: 3.3281
Sterimol/B4: 10.5951	Sterimol/L: 14.7679

Surface and Volume Properties
Accessible surface: 595.58	Positive charged surface: 262.428	Negative charged surface: 333.153	Volume: 333.5
Hydrophobic surface: 548.217	Hydrophilic surface: 47.363

Pharmacophoric Properties
Hydrogen bond donors: 3	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.