MMsINC Database Search


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MMsINC code: MMs00069908

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1cc(NCc2c3c(nccc3)c(O)cc2)ccc1

InChI:

InChI=1/C16H13FN2O/c17-12-3-1-4-13(9-12)19-10-11-6-7-15(20)16-14(11)5-2-8-18-16/h1-9,19-20H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2842 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -3.47081	SlogP: 3.958	Reactive groups: 0

Topological Properties
Globularity: 0.0944796	Sterimol/B1: 2.5084	Sterimol/B2: 4.79335	Sterimol/B3: 5.01554
Sterimol/B4: 5.03971	Sterimol/L: 14.6941

Surface and Volume Properties
Accessible surface: 489.569	Positive charged surface: 283.643	Negative charged surface: 202.448	Volume: 249.5
Hydrophobic surface: 405.842	Hydrophilic surface: 83.727

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.