MMsINC Database Search


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MMsINC code: MMs00777913

Type: Neutral
Formula: C₂₂H₁₆FN₃

SMILES:

Fc1ccc(Nc2nc(nc3c2cccc3)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C22H16FN3/c23-17-11-13-18(14-12-17)24-22-19-8-4-5-9-20(19)25-21(26-22)15-10-16-6-2-1-3-7-16/h1-15H,(H,24,25,26)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1341 kcal/mol

Physical Properties
Molecular Weight: 341.389 g/mol	logS: -6.44008	SlogP: 5.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0145488	Sterimol/B1: 2.60036	Sterimol/B2: 3.05902	Sterimol/B3: 6.40215
Sterimol/B4: 8.12369	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 611.398	Positive charged surface: 306.855	Negative charged surface: 299.353	Volume: 328.25
Hydrophobic surface: 569.616	Hydrophilic surface: 41.782

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.