MMsINC Database Search


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MMsINC code: MMs02023501

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccccc1NC(=O)C(=O)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4743 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.0238	SlogP: 3.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0936658	Sterimol/B1: 2.22958	Sterimol/B2: 3.79323	Sterimol/B3: 4.37019
Sterimol/B4: 8.30049	Sterimol/L: 14.9812

Surface and Volume Properties
Accessible surface: 541.624	Positive charged surface: 253.171	Negative charged surface: 283.789	Volume: 283.875
Hydrophobic surface: 455.406	Hydrophilic surface: 86.218

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.