MMsINC Database Search


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MMsINC code: MMs00131535

Type: Ionized
Formula: C₁₅H₈FN₂O₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9665 kcal/mol

Physical Properties
Molecular Weight: 267.239 g/mol	logS: -3.63529	SlogP: 1.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0194095	Sterimol/B1: 2.30057	Sterimol/B2: 2.44538	Sterimol/B3: 3.06775
Sterimol/B4: 7.69863	Sterimol/L: 13.8595

Surface and Volume Properties
Accessible surface: 455.727	Positive charged surface: 228.406	Negative charged surface: 217.246	Volume: 234.875
Hydrophobic surface: 338.452	Hydrophilic surface: 117.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00131534
ASINEX-ZINC00416407