MMsINC Database Search


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MMsINC code: MMs02632322

Type: Neutral
Formula: C₁₇H₁₃F₃N₄

SMILES:

FC(F)(F)c1ccccc1Nc1nc(nc(c1)-c1ccccc1)N

InChI:

InChI=1/C17H13F3N4/c18-17(19,20)12-8-4-5-9-13(12)22-15-10-14(23-16(21)24-15)11-6-2-1-3-7-11/h1-10H,(H3,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6217 kcal/mol

Physical Properties
Molecular Weight: 330.313 g/mol	logS: -5.99367	SlogP: 4.7997	Reactive groups: 0

Topological Properties
Globularity: 0.0177443	Sterimol/B1: 2.64377	Sterimol/B2: 3.36377	Sterimol/B3: 3.79858
Sterimol/B4: 6.37053	Sterimol/L: 16.3198

Surface and Volume Properties
Accessible surface: 541.513	Positive charged surface: 257.342	Negative charged surface: 278.635	Volume: 284.875
Hydrophobic surface: 340.598	Hydrophilic surface: 200.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.