MMsINC Database Search


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MMsINC code: MMs02142279

Type: Neutral
Formula: C₁₆H₁₂FN₃O

SMILES:

Fc1ccc(NC(=O)Nc2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C16H12FN3O/c17-12-6-8-13(9-7-12)18-16(21)20-15-10-5-11-3-1-2-4-14(11)19-15/h1-10H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7448 kcal/mol

Physical Properties
Molecular Weight: 281.29 g/mol	logS: -4.44683	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.0152395	Sterimol/B1: 2.50424	Sterimol/B2: 3.0244	Sterimol/B3: 3.41643
Sterimol/B4: 6.21769	Sterimol/L: 15.8649

Surface and Volume Properties
Accessible surface: 512.438	Positive charged surface: 277.318	Negative charged surface: 229.713	Volume: 256.875
Hydrophobic surface: 426.919	Hydrophilic surface: 85.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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.