MMsINC Database Search


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MMsINC code: MMs00750784

Type: Neutral
Formula: C₁₆H₁₃FN₂O₂

SMILES:

Fc1ccccc1-c1oc2c(n1)cc(NC(=O)CC)cc2

InChI:

InChI=1/C16H13FN2O2/c1-2-15(20)18-10-7-8-14-13(9-10)19-16(21-14)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1114 kcal/mol

Physical Properties
Molecular Weight: 284.29 g/mol	logS: -5.40675	SlogP: 3.9824	Reactive groups: 0

Topological Properties
Globularity: 0.0104313	Sterimol/B1: 2.55825	Sterimol/B2: 2.63604	Sterimol/B3: 3.15985
Sterimol/B4: 7.11576	Sterimol/L: 17.1554

Surface and Volume Properties
Accessible surface: 511.08	Positive charged surface: 305.646	Negative charged surface: 205.434	Volume: 261.875
Hydrophobic surface: 415.221	Hydrophilic surface: 95.859

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.