MMsINC Database Search


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MMsINC code: MMs00854291

Type: Neutral
Formula: C₁₉H₁₂F₂N₄

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cccnc2)ccc1F

InChI:

InChI=1/C19H12F2N4/c20-15-8-7-13(10-16(15)21)23-19-14-5-1-2-6-17(14)24-18(25-19)12-4-3-9-22-11-12/h1-11H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1952 kcal/mol

Physical Properties
Molecular Weight: 334.329 g/mol	logS: -6.08348	SlogP: 4.7136	Reactive groups: 0

Topological Properties
Globularity: 0.0274627	Sterimol/B1: 2.5562	Sterimol/B2: 2.7933	Sterimol/B3: 2.8412
Sterimol/B4: 11.3168	Sterimol/L: 13.8909

Surface and Volume Properties
Accessible surface: 540.362	Positive charged surface: 290.145	Negative charged surface: 239.403	Volume: 297.5
Hydrophobic surface: 483.034	Hydrophilic surface: 57.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.