MMsINC Database Search


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MMsINC code: MMs02243864

Type: Neutral
Formula: C₁₈H₁₂F₂N₄

SMILES:

Fc1ccc(cc1)-c1n[nH]c(c1)-c1[nH]nc(c1)-c1ccc(F)cc1

InChI:

InChI=1/C18H12F2N4/c19-13-5-1-11(2-6-13)15-9-17(23-21-15)18-10-16(22-24-18)12-3-7-14(20)8-4-12/h1-10H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6281 kcal/mol

Physical Properties
Molecular Weight: 322.318 g/mol	logS: -6.00126	SlogP: 4.412	Reactive groups: 0

Topological Properties
Globularity: 3.34265e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10466	Sterimol/B3: 2.58218
Sterimol/B4: 5.15136	Sterimol/L: 19.7538

Surface and Volume Properties
Accessible surface: 548.74	Positive charged surface: 257.544	Negative charged surface: 291.196	Volume: 288.625
Hydrophobic surface: 442.361	Hydrophilic surface: 106.379

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.