MMsINC Database Search


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MMsINC code: MMs00603434

Type: Neutral
Formula: C₁₅H₁₃FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N\N=C\c1cc(ccc1O)C

InChI:

InChI=1/C15H13FN2O2/c1-10-5-6-14(19)12(7-10)9-17-18-15(20)11-3-2-4-13(16)8-11/h2-9,19H,1H3,(H,18,20)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4677 kcal/mol

Physical Properties
Molecular Weight: 272.279 g/mol	logS: -3.9451	SlogP: 2.60362	Reactive groups: 0

Topological Properties
Globularity: 0.00353547	Sterimol/B1: 2.12059	Sterimol/B2: 2.50541	Sterimol/B3: 2.93208
Sterimol/B4: 5.79141	Sterimol/L: 17.0819

Surface and Volume Properties
Accessible surface: 510.595	Positive charged surface: 283.858	Negative charged surface: 226.737	Volume: 252.625
Hydrophobic surface: 406.768	Hydrophilic surface: 103.827

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.