MMsINC Database Search


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MMsINC code: MMs01502412

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1C

InChI:

InChI=1/C17H15ClN2O/c1-11-6-7-13(9-15(11)18)20-17(21)8-12-10-19-16-5-3-2-4-14(12)16/h2-7,9-10,19H,8H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1829 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.601	SlogP: 4.31089	Reactive groups: 0

Topological Properties
Globularity: 0.112933	Sterimol/B1: 2.54785	Sterimol/B2: 4.22542	Sterimol/B3: 5.1809
Sterimol/B4: 5.25472	Sterimol/L: 15.5225

Surface and Volume Properties
Accessible surface: 541.584	Positive charged surface: 291.762	Negative charged surface: 245.895	Volume: 281.5
Hydrophobic surface: 460.425	Hydrophilic surface: 81.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.