MMsINC Database Search


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MMsINC code: MMs02609436

Type: Neutral
Formula: C₁₆H₁₁F₃N₄O

SMILES:

FC(F)(F)c1nc2c(cc1C(=O)NCc1cccnc1)cncc2

InChI:

InChI=1/C16H11F3N4O/c17-16(18,19)14-12(6-11-9-21-5-3-13(11)23-14)15(24)22-8-10-2-1-4-20-7-10/h1-7,9H,8H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8268 kcal/mol

Physical Properties
Molecular Weight: 332.285 g/mol	logS: -2.58064	SlogP: 3.5515	Reactive groups: 0

Topological Properties
Globularity: 0.0536963	Sterimol/B1: 2.95661	Sterimol/B2: 3.3581	Sterimol/B3: 3.9971
Sterimol/B4: 6.6076	Sterimol/L: 15.4322

Surface and Volume Properties
Accessible surface: 532.749	Positive charged surface: 321.73	Negative charged surface: 205.908	Volume: 277
Hydrophobic surface: 360.493	Hydrophilic surface: 172.256

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.