MMsINC Database Search


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MMsINC code: MMs03338552

Type: Neutral
Formula: C₁₂H₉F₂N₃

SMILES:

Fc1cccc(F)c1\C=N\Nc1ncccc1

InChI:

InChI=1/C12H9F2N3/c13-10-4-3-5-11(14)9(10)8-16-17-12-6-1-2-7-15-12/h1-8H,(H,15,17)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6318 kcal/mol

Physical Properties
Molecular Weight: 233.221 g/mol	logS: -2.64999	SlogP: 2.8058	Reactive groups: 0

Topological Properties
Globularity: 4.23918e-07	Sterimol/B1: 2.0999	Sterimol/B2: 2.10031	Sterimol/B3: 3.62461
Sterimol/B4: 4.56419	Sterimol/L: 14.5133

Surface and Volume Properties
Accessible surface: 437.442	Positive charged surface: 259.284	Negative charged surface: 178.158	Volume: 207.75
Hydrophobic surface: 379.146	Hydrophilic surface: 58.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.