MMsINC Database Search


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MMsINC code: MMs00131534

Type: Neutral
Formula: C₁₅H₉FN₂O₂

SMILES:

Fc1cc2c(nc(cc2C(O)=O)-c2ccncc2)cc1

InChI:

InChI=1/C15H9FN2O2/c16-10-1-2-13-11(7-10)12(15(19)20)8-14(18-13)9-3-5-17-6-4-9/h1-8H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5404 kcal/mol

Physical Properties
Molecular Weight: 268.247 g/mol	logS: -3.37484	SlogP: 3.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0001174	Sterimol/B1: 2.097	Sterimol/B2: 2.11965	Sterimol/B3: 2.52527
Sterimol/B4: 8.17795	Sterimol/L: 13.7659

Surface and Volume Properties
Accessible surface: 457.02	Positive charged surface: 258.438	Negative charged surface: 187.511	Volume: 237.375
Hydrophobic surface: 332.262	Hydrophilic surface: 124.758

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

MMs00131535
ASINEX-ZINC00416407