MMsINC Database Search


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MMsINC code: MMs01373052

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccc(cc1)C(=O)N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8908 kcal/mol

Physical Properties
Molecular Weight: 362.311 g/mol	logS: -4.83551	SlogP: 3.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0850265	Sterimol/B1: 2.3453	Sterimol/B2: 3.58529	Sterimol/B3: 3.73389
Sterimol/B4: 7.76486	Sterimol/L: 15.8739

Surface and Volume Properties
Accessible surface: 564.706	Positive charged surface: 274.835	Negative charged surface: 289.871	Volume: 301.125
Hydrophobic surface: 312.132	Hydrophilic surface: 252.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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.