MMsINC Database Search


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MMsINC code: MMs01645130

Type: Neutral
Formula: C₁₆H₁₀F₃N₅O

SMILES:

FC(F)(F)c1cc2NC(=NC(=O)c2cc1)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H10F3N5O/c17-16(18,19)8-5-6-9-12(7-8)22-15(23-13(9)25)24-14-20-10-3-1-2-4-11(10)21-14/h1-7H,(H3,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5019 kcal/mol

Physical Properties
Molecular Weight: 345.284 g/mol	logS: -5.93452	SlogP: 3.927	Reactive groups: 0

Topological Properties
Globularity: 0.00427083	Sterimol/B1: 2.31542	Sterimol/B2: 2.8214	Sterimol/B3: 4.11754
Sterimol/B4: 4.3555	Sterimol/L: 17.8226

Surface and Volume Properties
Accessible surface: 540.845	Positive charged surface: 263.52	Negative charged surface: 277.325	Volume: 278.5
Hydrophobic surface: 281.757	Hydrophilic surface: 259.088

Pharmacophoric Properties
Hydrogen bond donors: 4	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.