MMsINC Database Search


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MMsINC code: MMs03237794

Type: Neutral
Formula: C₁₆H₁₁FN₂O

SMILES:

Fc1ccccc1\C=C\C(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11FN2O/c17-12-6-2-1-5-11(12)9-10-15(20)16-18-13-7-3-4-8-14(13)19-16/h1-10H,(H,18,19)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.612 kcal/mol

Physical Properties
Molecular Weight: 266.275 g/mol	logS: -4.51001	SlogP: 3.5981	Reactive groups: 1

Topological Properties
Globularity: 8.97691e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.10018	Sterimol/B3: 2.55909
Sterimol/B4: 6.28821	Sterimol/L: 16.6988

Surface and Volume Properties
Accessible surface: 495.083	Positive charged surface: 243.46	Negative charged surface: 251.623	Volume: 249.125
Hydrophobic surface: 417.775	Hydrophilic surface: 77.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.