MMsINC Database Search


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MMsINC code: MMs01377839

Type: Neutral
Formula: C₁₃H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1NC(=O)CN1CC(=O)NCC1

InChI:

InChI=1/C13H14F3N3O2/c14-13(15,16)9-3-1-2-4-10(9)18-12(21)8-19-6-5-17-11(20)7-19/h1-4H,5-8H2,(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.717 kcal/mol

Physical Properties
Molecular Weight: 301.268 g/mol	logS: -2.86282	SlogP: 1.3872	Reactive groups: 0

Topological Properties
Globularity: 0.0680693	Sterimol/B1: 2.96612	Sterimol/B2: 3.08223	Sterimol/B3: 4.16973
Sterimol/B4: 5.8622	Sterimol/L: 14.3529

Surface and Volume Properties
Accessible surface: 492.272	Positive charged surface: 279.993	Negative charged surface: 212.279	Volume: 249
Hydrophobic surface: 294.604	Hydrophilic surface: 197.668

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.