MMsINC Database Search


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MMsINC code: MMs03809262

Type: Neutral
Formula: C₁₈H₁₂F₄N₄O₂

SMILES:

Fc1cc(F)ccc1C(O)(C(F)(F)c1oc2c(n1)cccc2)Cn1ncnc1

InChI:

InChI=1/C18H12F4N4O2/c19-11-5-6-12(13(20)7-11)17(27,8-26-10-23-9-24-26)18(21,22)16-25-14-3-1-2-4-15(14)28-16/h1-7,9-10,27H,8H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.462 kcal/mol

Physical Properties
Molecular Weight: 392.312 g/mol	logS: -4.96578	SlogP: 4.2667	Reactive groups: 0

Topological Properties
Globularity: 0.141498	Sterimol/B1: 3.48442	Sterimol/B2: 3.95505	Sterimol/B3: 4.53746
Sterimol/B4: 5.75266	Sterimol/L: 15.981

Surface and Volume Properties
Accessible surface: 564.055	Positive charged surface: 298.335	Negative charged surface: 265.72	Volume: 312.5
Hydrophobic surface: 409.52	Hydrophilic surface: 154.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.