MMsINC Database Search


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MMsINC code: MMs01558952

Type: Neutral
Formula: C₁₄H₁₁F₂N₄+

SMILES:

Fc1cc(ccc1F)\C=N\Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H10F2N4/c15-10-6-5-9(7-11(10)16)8-17-20-14-18-12-3-1-2-4-13(12)19-14/h1-8H,(H2,18,19,20)/p+1/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5719 kcal/mol

Physical Properties
Molecular Weight: 273.266 g/mol	logS: -4.59392	SlogP: 2.7062	Reactive groups: 0

Topological Properties
Globularity: 9.67779e-08	Sterimol/B1: 2.09806	Sterimol/B2: 2.09918	Sterimol/B3: 4.12592
Sterimol/B4: 4.30485	Sterimol/L: 16.7394

Surface and Volume Properties
Accessible surface: 497.251	Positive charged surface: 283.011	Negative charged surface: 214.24	Volume: 245.75
Hydrophobic surface: 375.639	Hydrophilic surface: 121.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01558953
ENAMINE-ZINC04864355