MMsINC Database Search


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MMsINC code: MMs01976028

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1c2cc(OC)ccc2ncc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H13ClN2O2/c1-22-12-7-8-15-13(9-12)16(18)14(10-19-15)17(21)20-11-5-3-2-4-6-11/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8184 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.72808	SlogP: 4.1491	Reactive groups: 0

Topological Properties
Globularity: 0.00967517	Sterimol/B1: 2.46607	Sterimol/B2: 2.82588	Sterimol/B3: 3.62483
Sterimol/B4: 5.00037	Sterimol/L: 18.2059

Surface and Volume Properties
Accessible surface: 536.432	Positive charged surface: 312.199	Negative charged surface: 218.256	Volume: 281.75
Hydrophobic surface: 476.536	Hydrophilic surface: 59.896

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.