MMsINC Database Search


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MMsINC code: MMs00627093

Type: Neutral
Formula: C₁₂H₁₂FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1c(n[nH]c1C)C

InChI:

InChI=1/C12H12FN3O/c1-7-11(8(2)16-15-7)14-12(17)9-4-3-5-10(13)6-9/h3-6H,1-2H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7711 kcal/mol

Physical Properties
Molecular Weight: 233.246 g/mol	logS: -2.71267	SlogP: 2.41794	Reactive groups: 0

Topological Properties
Globularity: 0.114708	Sterimol/B1: 2.02284	Sterimol/B2: 3.18449	Sterimol/B3: 4.06156
Sterimol/B4: 7.05693	Sterimol/L: 13.1435

Surface and Volume Properties
Accessible surface: 441.879	Positive charged surface: 245.152	Negative charged surface: 196.728	Volume: 217.25
Hydrophobic surface: 346.146	Hydrophilic surface: 95.733

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