MMsINC Database Search


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MMsINC code: MMs01531854

Type: Neutral
Formula: C₁₅H₁₁F₃N₄

SMILES:

FC(F)(F)c1ccc(nc1)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H11F3N4/c16-15(17,18)11-5-6-14(20-9-11)22-21-8-10-7-19-13-4-2-1-3-12(10)13/h1-9,19H,(H,20,22)/b21-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0475 kcal/mol

Physical Properties
Molecular Weight: 304.275 g/mol	logS: -3.40648	SlogP: 4.3392	Reactive groups: 0

Topological Properties
Globularity: 0.00518417	Sterimol/B1: 2.15526	Sterimol/B2: 2.56875	Sterimol/B3: 2.81604
Sterimol/B4: 7.02944	Sterimol/L: 15.6241

Surface and Volume Properties
Accessible surface: 516.793	Positive charged surface: 251.11	Negative charged surface: 259.84	Volume: 259.75
Hydrophobic surface: 304.984	Hydrophilic surface: 211.809

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.