MMsINC Database Search


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MMsINC code: MMs01228774

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1ccc(NC(=O)c2cc3c(nc2C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7126 kcal/mol

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

Topological Properties
Globularity: 0.0132054	Sterimol/B1: 2.20767	Sterimol/B2: 2.27971	Sterimol/B3: 2.94136
Sterimol/B4: 7.33964	Sterimol/L: 16.588

Surface and Volume Properties
Accessible surface: 499.541	Positive charged surface: 267.81	Negative charged surface: 226.988	Volume: 262.875
Hydrophobic surface: 457.516	Hydrophilic surface: 42.025

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.