MMsINC Database Search


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MMsINC code: MMs02121320

Type: Neutral
Formula: C₁₆H₁₃FN₂O

SMILES:

Fc1ccc(cc1)C12N(CCN1)C(=O)c1c2cccc1

InChI:

InChI=1/C16H13FN2O/c17-12-7-5-11(6-8-12)16-14-4-2-1-3-13(14)15(20)19(16)10-9-18-16/h1-8,18H,9-10H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7859 kcal/mol

Physical Properties
Molecular Weight: 268.291 g/mol	logS: -3.58204	SlogP: 2.3973	Reactive groups: 0

Topological Properties
Globularity: 0.348809	Sterimol/B1: 2.99774	Sterimol/B2: 3.83125	Sterimol/B3: 4.02741
Sterimol/B4: 6.37115	Sterimol/L: 11.9937

Surface and Volume Properties
Accessible surface: 458.639	Positive charged surface: 267.762	Negative charged surface: 190.876	Volume: 246.375
Hydrophobic surface: 399.829	Hydrophilic surface: 58.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.