MMsINC Database Search


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MMsINC code: MMs02735088

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)CNC(=O)Nc2cc(ccc2)C#N)cc1

InChI:

InChI=1/C17H13F3N4O2/c18-17(19,20)12-4-6-13(7-5-12)23-15(25)10-22-16(26)24-14-3-1-2-11(8-14)9-21/h1-8H,10H2,(H,23,25)(H2,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4586 kcal/mol

Physical Properties
Molecular Weight: 362.311 g/mol	logS: -4.8321	SlogP: 3.64878	Reactive groups: 0

Topological Properties
Globularity: 0.0249118	Sterimol/B1: 2.49672	Sterimol/B2: 2.65173	Sterimol/B3: 4.23135
Sterimol/B4: 6.14965	Sterimol/L: 19.749

Surface and Volume Properties
Accessible surface: 599.838	Positive charged surface: 292.867	Negative charged surface: 306.971	Volume: 303.5
Hydrophobic surface: 301.54	Hydrophilic surface: 298.298

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.