MMsINC Database Search


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MMsINC code: MMs01232973

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1ccccc1NC(=O)\C(=C\c1cc(OC)ccc1O)\C#N

InChI:

InChI=1/C17H13FN2O3/c1-23-13-6-7-16(21)11(9-13)8-12(10-19)17(22)20-15-5-3-2-4-14(15)18/h2-9,21H,1H3,(H,20,22)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.843 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.23106	SlogP: 3.08558	Reactive groups: 0

Topological Properties
Globularity: 0.0100588	Sterimol/B1: 2.52149	Sterimol/B2: 2.64049	Sterimol/B3: 2.8876
Sterimol/B4: 6.85969	Sterimol/L: 17.2086

Surface and Volume Properties
Accessible surface: 544.314	Positive charged surface: 314.9	Negative charged surface: 229.414	Volume: 282.5
Hydrophobic surface: 401.475	Hydrophilic surface: 142.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.