MMsINC Database Search


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MMsINC code: MMs02133445

Type: Neutral
Formula: C₁₇H₁₃FN₂O

SMILES:

Fc1cc2c(nc(cc2C(=O)N)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H13FN2O/c1-10-2-4-11(5-3-10)16-9-14(17(19)21)13-8-12(18)6-7-15(13)20-16/h2-9H,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7688 kcal/mol

Physical Properties
Molecular Weight: 280.302 g/mol	logS: -5.38962	SlogP: 3.44822	Reactive groups: 0

Topological Properties
Globularity: 0.00373161	Sterimol/B1: 2.1161	Sterimol/B2: 2.51189	Sterimol/B3: 4.65475
Sterimol/B4: 6.09048	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 500.232	Positive charged surface: 255.455	Negative charged surface: 234.156	Volume: 262.25
Hydrophobic surface: 387.057	Hydrophilic surface: 113.175

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.