MMsINC Database Search


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MMsINC code: MMs01714538

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₂

SMILES:

FC(F)(F)c1c2c(nc(c1)-c1ccccc1)N(CCC)C(=O)NC2=O

InChI:

InChI=1/C17H14F3N3O2/c1-2-8-23-14-13(15(24)22-16(23)25)11(17(18,19)20)9-12(21-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6989 kcal/mol

Physical Properties
Molecular Weight: 349.312 g/mol	logS: -4.86574	SlogP: 4.1587	Reactive groups: 0

Topological Properties
Globularity: 0.0427452	Sterimol/B1: 1.98135	Sterimol/B2: 2.45382	Sterimol/B3: 3.26515
Sterimol/B4: 10.1083	Sterimol/L: 13.5647

Surface and Volume Properties
Accessible surface: 526.067	Positive charged surface: 257.521	Negative charged surface: 263.367	Volume: 293.5
Hydrophobic surface: 300.441	Hydrophilic surface: 225.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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.