MMsINC Database Search


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MMsINC code: MMs02008172

Type: Neutral
Formula: C₁₉H₁₂F₂N₄O

SMILES:

Fc1cc(ccc1F)C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C19H12F2N4O/c20-15-6-5-13(10-16(15)21)18(26)23-14-4-1-3-12(9-14)17-11-25-8-2-7-22-19(25)24-17/h1-11H,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2571 kcal/mol

Physical Properties
Molecular Weight: 350.328 g/mol	logS: -6.01823	SlogP: 4.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0137577	Sterimol/B1: 2.54719	Sterimol/B2: 2.60911	Sterimol/B3: 3.09346
Sterimol/B4: 8.95438	Sterimol/L: 18.104

Surface and Volume Properties
Accessible surface: 575.036	Positive charged surface: 293.146	Negative charged surface: 281.89	Volume: 307
Hydrophobic surface: 451.235	Hydrophilic surface: 123.801

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.