MMsINC Database Search


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MMsINC code: MMs01096837

Type: Neutral
Formula: C₁₈H₁₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(N2C(O)(c3c(cccc3)C2=O)c2[nH]ccn2)ccc1

InChI:

InChI=1/C18H12F3N3O2/c19-18(20,21)11-4-3-5-12(10-11)24-15(25)13-6-1-2-7-14(13)17(24,26)16-22-8-9-23-16/h1-10,26H,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3495 kcal/mol

Physical Properties
Molecular Weight: 359.307 g/mol	logS: -4.48519	SlogP: 3.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0949835	Sterimol/B1: 2.68504	Sterimol/B2: 3.74393	Sterimol/B3: 4.07486
Sterimol/B4: 8.41369	Sterimol/L: 14.6779

Surface and Volume Properties
Accessible surface: 532.772	Positive charged surface: 242.582	Negative charged surface: 290.189	Volume: 295.5
Hydrophobic surface: 319.322	Hydrophilic surface: 213.45

Pharmacophoric Properties
Hydrogen bond donors: 3	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.