MMsINC Database Search


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MMsINC code: MMs00106616

Type: Neutral
Formula: C₁₄H₁₂FN₃

SMILES:

Fc1ccccc1Nc1nc(cc(C)c1C#N)C

InChI:

InChI=1/C14H12FN3/c1-9-7-10(2)17-14(11(9)8-16)18-13-6-4-3-5-12(13)15/h3-7H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8612 kcal/mol

Physical Properties
Molecular Weight: 241.269 g/mol	logS: -3.49154	SlogP: 3.45282	Reactive groups: 0

Topological Properties
Globularity: 0.034378	Sterimol/B1: 2.64619	Sterimol/B2: 2.65137	Sterimol/B3: 4.71747
Sterimol/B4: 5.91226	Sterimol/L: 13.3131

Surface and Volume Properties
Accessible surface: 462.324	Positive charged surface: 254.099	Negative charged surface: 208.226	Volume: 233.5
Hydrophobic surface: 380.467	Hydrophilic surface: 81.857

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.