MMsINC Database Search


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MMsINC code: MMs03541311

Type: Neutral
Formula: C₁₇H₁₂ClFN₂O₂

SMILES:

Clc1cc2c(N(CC=O)C(=O)CN=C2c2ccccc2F)cc1

InChI:

InChI=1/C17H12ClFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)20-10-16(23)21(15)7-8-22/h1-6,8-9H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.606 kcal/mol

Physical Properties
Molecular Weight: 330.746 g/mol	logS: -4.85922	SlogP: 2.862	Reactive groups: 1

Topological Properties
Globularity: 0.275687	Sterimol/B1: 3.82236	Sterimol/B2: 4.10114	Sterimol/B3: 5.29199
Sterimol/B4: 7.03737	Sterimol/L: 12.5065

Surface and Volume Properties
Accessible surface: 508.111	Positive charged surface: 252.726	Negative charged surface: 255.385	Volume: 284.375
Hydrophobic surface: 404.259	Hydrophilic surface: 103.852

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.