MMsINC Database Search


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MMsINC code: MMs01988302

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)C(=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H11ClN2O2/c17-10-4-3-5-11(8-10)19-16(21)15(20)13-9-18-14-7-2-1-6-12(13)14/h1-9,18H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0526 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.71041	SlogP: 3.6427	Reactive groups: 0

Topological Properties
Globularity: 0.0129675	Sterimol/B1: 2.40379	Sterimol/B2: 2.87876	Sterimol/B3: 2.92687
Sterimol/B4: 6.24159	Sterimol/L: 16.7081

Surface and Volume Properties
Accessible surface: 514.857	Positive charged surface: 237.45	Negative charged surface: 271.792	Volume: 264.375
Hydrophobic surface: 399.404	Hydrophilic surface: 115.453

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.