MMsINC Database Search


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MMsINC code: MMs01325552

Type: Neutral
Formula: C₁₈H₁₂F₄N₄

SMILES:

Fc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H12F4N4/c19-14-6-4-11(5-7-14)15-9-16(26-17(25-15)23-10-24-26)12-2-1-3-13(8-12)18(20,21)22/h1-10,16H,(H,23,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3867 kcal/mol

Physical Properties
Molecular Weight: 360.314 g/mol	logS: -5.88313	SlogP: 4.899	Reactive groups: 0

Topological Properties
Globularity: 0.1121	Sterimol/B1: 2.55415	Sterimol/B2: 4.18334	Sterimol/B3: 5.61959
Sterimol/B4: 7.26252	Sterimol/L: 15.4476

Surface and Volume Properties
Accessible surface: 561.194	Positive charged surface: 251.219	Negative charged surface: 309.975	Volume: 298.875
Hydrophobic surface: 351.286	Hydrophilic surface: 209.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.