MMsINC Database Search


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MMsINC code: MMs02894043

Type: Neutral
Formula: C₁₇H₁₃F₃N₃O₂+

SMILES:

FC(F)(F)c1cc(NC(=O)C[n+]2ccc(nc2)-c2occc2)ccc1

InChI:

InChI=1/C17H12F3N3O2/c18-17(19,20)12-3-1-4-13(9-12)22-16(24)10-23-7-6-14(21-11-23)15-5-2-8-25-15/h1-9,11H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2507 kcal/mol

Physical Properties
Molecular Weight: 348.304 g/mol	logS: -5.17297	SlogP: 3.8645	Reactive groups: 0

Topological Properties
Globularity: 0.0532308	Sterimol/B1: 2.60972	Sterimol/B2: 4.19418	Sterimol/B3: 4.55339
Sterimol/B4: 5.50164	Sterimol/L: 17.1562

Surface and Volume Properties
Accessible surface: 572.89	Positive charged surface: 292.674	Negative charged surface: 280.216	Volume: 295.75
Hydrophobic surface: 371.715	Hydrophilic surface: 201.175

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