MMsINC Database Search


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MMsINC code: MMs00850113

Type: Neutral
Formula: C₁₈H₁₂FN₃O

SMILES:

Fc1ccc(-n2c(nnc2-c2occc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H12FN3O/c19-14-8-10-15(11-9-14)22-17(13-5-2-1-3-6-13)20-21-18(22)16-7-4-12-23-16/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3873 kcal/mol

Physical Properties
Molecular Weight: 305.312 g/mol	logS: -6.935	SlogP: 4.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0674959	Sterimol/B1: 3.22905	Sterimol/B2: 3.87572	Sterimol/B3: 4.36145
Sterimol/B4: 6.51933	Sterimol/L: 14.8778

Surface and Volume Properties
Accessible surface: 518.604	Positive charged surface: 256.204	Negative charged surface: 262.399	Volume: 281.5
Hydrophobic surface: 480.659	Hydrophilic surface: 37.945

Pharmacophoric Properties
Hydrogen bond donors: 0	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.