MMsINC Database Search


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MMsINC code: MMs00253529

Type: Neutral
Formula: C₁₆H₁₄F₃N₅

SMILES:

FC(F)(F)c1n(nc(c1)-c1ccc(cc1)C)-c1nc(nc(c1)C)N

InChI:

InChI=1/C16H14F3N5/c1-9-3-5-11(6-4-9)12-8-13(16(17,18)19)24(23-12)14-7-10(2)21-15(20)22-14/h3-8H,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9853 kcal/mol

Physical Properties
Molecular Weight: 333.317 g/mol	logS: -5.46749	SlogP: 3.85864	Reactive groups: 0

Topological Properties
Globularity: 0.0191186	Sterimol/B1: 2.62725	Sterimol/B2: 3.16964	Sterimol/B3: 4.37413
Sterimol/B4: 6.52145	Sterimol/L: 16.6054

Surface and Volume Properties
Accessible surface: 560.858	Positive charged surface: 294.122	Negative charged surface: 266.736	Volume: 289.5
Hydrophobic surface: 357.706	Hydrophilic surface: 203.152

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.