MMsINC Database Search


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MMsINC code: MMs02763100

Type: Neutral
Formula: C₂₃H₁₆FN₃

SMILES:

Fc1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H16FN3/c24-17-12-10-16(11-13-17)22-21(15-6-2-1-3-7-15)26-23(27-22)19-14-25-20-9-5-4-8-18(19)20/h1-14,25H,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8596 kcal/mol

Physical Properties
Molecular Weight: 353.4 g/mol	logS: -8.05	SlogP: 6.0311	Reactive groups: 0

Topological Properties
Globularity: 0.0287211	Sterimol/B1: 2.54524	Sterimol/B2: 2.68246	Sterimol/B3: 3.40758
Sterimol/B4: 9.13847	Sterimol/L: 16.4586

Surface and Volume Properties
Accessible surface: 601.04	Positive charged surface: 312.63	Negative charged surface: 283.134	Volume: 342.125
Hydrophobic surface: 533.476	Hydrophilic surface: 67.564

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.