MMsINC Database Search


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MMsINC code: MMs01136525

Type: Neutral
Formula: C₂₃H₁₇F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccc(F)cc1

InChI:

InChI=1/C23H17F2N3O/c24-18-8-6-17(7-9-18)21-14-22(23(29)26-15-16-4-2-1-3-5-16)28(27-21)20-12-10-19(25)11-13-20/h1-14H,15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1349 kcal/mol

Physical Properties
Molecular Weight: 389.405 g/mol	logS: -6.59088	SlogP: 5.0139	Reactive groups: 0

Topological Properties
Globularity: 0.05723	Sterimol/B1: 3.613	Sterimol/B2: 3.6802	Sterimol/B3: 5.70663
Sterimol/B4: 9.70319	Sterimol/L: 16.1407

Surface and Volume Properties
Accessible surface: 664.491	Positive charged surface: 333.995	Negative charged surface: 330.496	Volume: 362.125
Hydrophobic surface: 612.092	Hydrophilic surface: 52.399

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.