MMsINC Database Search


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MMsINC code: MMs03181618

Type: Neutral
Formula: C₁₆H₁₃FN₂

SMILES:

Fc1ccc(cc1)\C=C\c1nc2c(n1C)cccc2

InChI:

InChI=1/C16H13FN2/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-11H,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8337 kcal/mol

Physical Properties
Molecular Weight: 252.292 g/mol	logS: -4.07267	SlogP: 4.242	Reactive groups: 0

Topological Properties
Globularity: 0.00329367	Sterimol/B1: 1.96987	Sterimol/B2: 2.10899	Sterimol/B3: 2.51275
Sterimol/B4: 6.94959	Sterimol/L: 16.3601

Surface and Volume Properties
Accessible surface: 486.611	Positive charged surface: 268.897	Negative charged surface: 217.714	Volume: 250.375
Hydrophobic surface: 467.536	Hydrophilic surface: 19.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.