MMsINC Database Search


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MMsINC code: MMs01390637

Type: Neutral
Formula: C₁₅H₁₆F₃N₃O₂

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C15H16F3N3O2/c16-15(17,18)14-20-11-5-1-2-6-12(11)21(14)9-13(22)19-8-10-4-3-7-23-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1365 kcal/mol

Physical Properties
Molecular Weight: 327.306 g/mol	logS: -3.45455	SlogP: 2.9282	Reactive groups: 0

Topological Properties
Globularity: 0.0585726	Sterimol/B1: 2.9944	Sterimol/B2: 3.02956	Sterimol/B3: 3.77866
Sterimol/B4: 7.72838	Sterimol/L: 16.0639

Surface and Volume Properties
Accessible surface: 551.404	Positive charged surface: 322.432	Negative charged surface: 228.973	Volume: 279.5
Hydrophobic surface: 387.281	Hydrophilic surface: 164.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.