MMsINC Database Search


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MMsINC code: MMs00497966

Type: Neutral
Formula: C₁₆H₁₂F₃N₅O

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ccc(cc1)Cn1nnnc1

InChI:

InChI=1/C16H12F3N5O/c17-16(18,19)13-3-1-2-4-14(13)21-15(25)12-7-5-11(6-8-12)9-24-10-20-22-23-24/h1-8,10H,9H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5565 kcal/mol

Physical Properties
Molecular Weight: 347.3 g/mol	logS: -4.02391	SlogP: 3.5704	Reactive groups: 0

Topological Properties
Globularity: 0.0444606	Sterimol/B1: 3.50877	Sterimol/B2: 3.51322	Sterimol/B3: 3.58774
Sterimol/B4: 5.27381	Sterimol/L: 16.818

Surface and Volume Properties
Accessible surface: 547.775	Positive charged surface: 239.285	Negative charged surface: 274.583	Volume: 288.125
Hydrophobic surface: 376.196	Hydrophilic surface: 171.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.