MMsINC Database Search


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MMsINC code: MMs01440693

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C#N)C)=O

InChI:

InChI=1/C19H13FN2O2/c1-12(11-21)24-19(23)16-10-18(13-6-8-14(20)9-7-13)22-17-5-3-2-4-15(16)17/h2-10,12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3794 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -5.74989	SlogP: 4.10978	Reactive groups: 0

Topological Properties
Globularity: 0.0301046	Sterimol/B1: 2.10186	Sterimol/B2: 4.19303	Sterimol/B3: 4.43753
Sterimol/B4: 9.37903	Sterimol/L: 14.4453

Surface and Volume Properties
Accessible surface: 565.125	Positive charged surface: 280.797	Negative charged surface: 273.537	Volume: 297.5
Hydrophobic surface: 423.208	Hydrophilic surface: 141.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.