MMsINC Database Search


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MMsINC code: MMs00552837

Type: Neutral
Formula: C₁₇H₁₁F₃N₆

SMILES:

FC(F)(F)c1ccccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H11F3N6/c18-17(19,20)12-7-3-1-5-10(12)9-21-25-16-23-15-14(24-26-16)11-6-2-4-8-13(11)22-15/h1-9H,(H2,22,23,25,26)/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.07 kcal/mol

Physical Properties
Molecular Weight: 356.311 g/mol	logS: -6.43076	SlogP: 4.2824	Reactive groups: 0

Topological Properties
Globularity: 0.00309283	Sterimol/B1: 2.63507	Sterimol/B2: 2.64205	Sterimol/B3: 3.65411
Sterimol/B4: 4.72646	Sterimol/L: 18.7711

Surface and Volume Properties
Accessible surface: 560.081	Positive charged surface: 283.002	Negative charged surface: 272.066	Volume: 295.25
Hydrophobic surface: 361.683	Hydrophilic surface: 198.398

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.