MMsINC Database Search


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MMsINC code: MMs02852014

Type: Neutral
Formula: C₁₄H₁₀F₃N₅

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C2N=NN=N2)ccc1

InChI:

InChI=1/C14H10F3N5/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13-19-21-22-20-13/h1-8,13,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2116 kcal/mol

Physical Properties
Molecular Weight: 305.263 g/mol	logS: -4.25564	SlogP: 5.6876	Reactive groups: 0

Topological Properties
Globularity: 0.0879655	Sterimol/B1: 3.01028	Sterimol/B2: 3.05283	Sterimol/B3: 4.25902
Sterimol/B4: 6.64515	Sterimol/L: 13.4225

Surface and Volume Properties
Accessible surface: 482.211	Positive charged surface: 165.889	Negative charged surface: 251.145	Volume: 251
Hydrophobic surface: 342.723	Hydrophilic surface: 139.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.