MMsINC Database Search


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MMsINC code: MMs00274483

Type: Neutral
Formula: C₁₁H₁₂FN₃

SMILES:

Fc1ccccc1Cn1nc(N)cc1C

InChI:

InChI=1/C11H12FN3/c1-8-6-11(13)14-15(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1888 kcal/mol

Physical Properties
Molecular Weight: 205.236 g/mol	logS: -2.12334	SlogP: 2.22752	Reactive groups: 0

Topological Properties
Globularity: 0.153432	Sterimol/B1: 2.0907	Sterimol/B2: 3.16329	Sterimol/B3: 3.7063
Sterimol/B4: 6.56918	Sterimol/L: 11.6984

Surface and Volume Properties
Accessible surface: 404.228	Positive charged surface: 253.799	Negative charged surface: 150.429	Volume: 199
Hydrophobic surface: 294.153	Hydrophilic surface: 110.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.