MMsINC Database Search


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MMsINC code: MMs00602927

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)c2ccccc2)c(OC)cc1N

InChI:

InChI=1/C14H13ClN2O2/c1-19-13-8-11(16)10(15)7-12(13)17-14(18)9-5-3-2-4-6-9/h2-8H,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8952 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.86042	SlogP: 3.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0153482	Sterimol/B1: 2.37303	Sterimol/B2: 2.49518	Sterimol/B3: 2.90943
Sterimol/B4: 8.63203	Sterimol/L: 14.9379

Surface and Volume Properties
Accessible surface: 497.035	Positive charged surface: 288.329	Negative charged surface: 208.707	Volume: 250.75
Hydrophobic surface: 406.219	Hydrophilic surface: 90.816

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.