MMsINC Database Search


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MMsINC code: MMs00102229

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)\C(=C\c2ccccc2O)\C#N)cc1

InChI:

InChI=1/C16H11FN2O2/c17-13-5-7-14(8-6-13)19-16(21)12(10-18)9-11-3-1-2-4-15(11)20/h1-9,20H,(H,19,21)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2759 kcal/mol

Physical Properties
Molecular Weight: 282.274 g/mol	logS: -4.18068	SlogP: 3.07698	Reactive groups: 0

Topological Properties
Globularity: 0.0446227	Sterimol/B1: 2.25213	Sterimol/B2: 3.34935	Sterimol/B3: 4.08378
Sterimol/B4: 5.30958	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 504.746	Positive charged surface: 256.343	Negative charged surface: 248.403	Volume: 255.875
Hydrophobic surface: 366.556	Hydrophilic surface: 138.19

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.