MMsINC Database Search


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MMsINC code: MMs01228773

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1ccccc1NC(=O)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C17H13FN2O/c1-11-13(10-12-6-2-4-8-15(12)19-11)17(21)20-16-9-5-3-7-14(16)18/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1435 kcal/mol

Physical Properties
Molecular Weight: 280.302 g/mol	logS: -4.55178	SlogP: 3.93462	Reactive groups: 0

Topological Properties
Globularity: 0.0123426	Sterimol/B1: 2.20859	Sterimol/B2: 2.25474	Sterimol/B3: 2.89528
Sterimol/B4: 7.34127	Sterimol/L: 16.3075

Surface and Volume Properties
Accessible surface: 503.534	Positive charged surface: 271.986	Negative charged surface: 225.988	Volume: 261.75
Hydrophobic surface: 463.401	Hydrophilic surface: 40.133

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.