MMsINC Database Search


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MMsINC code: MMs02610914

Type: Neutral
Formula: C₁₈H₁₃F₄N₃O

SMILES:

Fc1ccccc1-c1nc(nc(Nc2ccc(OC(F)(F)F)cc2)c1)C

InChI:

InChI=1/C18H13F4N3O/c1-11-23-16(14-4-2-3-5-15(14)19)10-17(24-11)25-12-6-8-13(9-7-12)26-18(20,21)22/h2-10H,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7642 kcal/mol

Physical Properties
Molecular Weight: 363.314 g/mol	logS: -6.0911	SlogP: 5.65322	Reactive groups: 0

Topological Properties
Globularity: 0.0226869	Sterimol/B1: 2.06446	Sterimol/B2: 2.30231	Sterimol/B3: 3.98096
Sterimol/B4: 7.59241	Sterimol/L: 18.6046

Surface and Volume Properties
Accessible surface: 569.35	Positive charged surface: 270.908	Negative charged surface: 292.975	Volume: 303
Hydrophobic surface: 402.553	Hydrophilic surface: 166.797

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.