MMsINC Database Search


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MMsINC code: MMs00112858

Type: Neutral
Formula: C₁₄H₁₁FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N\N=C\c1ccccc1O

InChI:

InChI=1/C14H11FN2O2/c15-12-6-3-5-10(8-12)14(19)17-16-9-11-4-1-2-7-13(11)18/h1-9,18H,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9287 kcal/mol

Physical Properties
Molecular Weight: 258.252 g/mol	logS: -3.47118	SlogP: 2.2952	Reactive groups: 0

Topological Properties
Globularity: 0.00133808	Sterimol/B1: 2.14232	Sterimol/B2: 2.16416	Sterimol/B3: 3.09261
Sterimol/B4: 4.91126	Sterimol/L: 16.4945

Surface and Volume Properties
Accessible surface: 484.101	Positive charged surface: 259.325	Negative charged surface: 224.776	Volume: 235
Hydrophobic surface: 378.927	Hydrophilic surface: 105.174

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.