MMsINC Database Search


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MMsINC code: MMs01398256

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15ClN2O/c18-14-7-5-12(6-8-14)10-20-17(21)9-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,19H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3959 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.38457	SlogP: 3.94657	Reactive groups: 0

Topological Properties
Globularity: 0.0338392	Sterimol/B1: 2.56214	Sterimol/B2: 3.1522	Sterimol/B3: 3.32275
Sterimol/B4: 6.80742	Sterimol/L: 17.8615

Surface and Volume Properties
Accessible surface: 556.304	Positive charged surface: 293.064	Negative charged surface: 259.63	Volume: 284.25
Hydrophobic surface: 464.342	Hydrophilic surface: 91.962

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.