MMsINC Database Search


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MMsINC code: MMs03109308

Type: Neutral
Formula: C₁₇H₁₁F₄N₃

SMILES:

Fc1ccc(Nc2ncncc2-c2ccccc2C(F)(F)F)cc1

InChI:

InChI=1/C17H11F4N3/c18-11-5-7-12(8-6-11)24-16-14(9-22-10-23-16)13-3-1-2-4-15(13)17(19,20)21/h1-10H,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2894 kcal/mol

Physical Properties
Molecular Weight: 333.288 g/mol	logS: -5.99723	SlogP: 5.3566	Reactive groups: 0

Topological Properties
Globularity: 0.15548	Sterimol/B1: 2.39959	Sterimol/B2: 2.61644	Sterimol/B3: 6.08151
Sterimol/B4: 7.2455	Sterimol/L: 13.725

Surface and Volume Properties
Accessible surface: 509.83	Positive charged surface: 252.816	Negative charged surface: 256.365	Volume: 276.625
Hydrophobic surface: 379.146	Hydrophilic surface: 130.684

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.