MMsINC Database Search


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MMsINC code: MMs02067709

Type: Neutral
Formula: C₁₉H₁₃F₃N₂O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C1=CC=CN(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H13F3N2O2/c20-14-8-9-15(17(22)16(14)21)23-18(25)13-7-4-10-24(19(13)26)11-12-5-2-1-3-6-12/h1-10H,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4703 kcal/mol

Physical Properties
Molecular Weight: 358.319 g/mol	logS: -5.24321	SlogP: 3.7913	Reactive groups: 0

Topological Properties
Globularity: 0.0468402	Sterimol/B1: 2.13483	Sterimol/B2: 2.78605	Sterimol/B3: 4.82114
Sterimol/B4: 7.98255	Sterimol/L: 16.6402

Surface and Volume Properties
Accessible surface: 565.522	Positive charged surface: 281.199	Negative charged surface: 284.323	Volume: 305.5
Hydrophobic surface: 507.146	Hydrophilic surface: 58.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.