MMsINC Database Search


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MMsINC code: MMs01346364

Type: Ionized
Formula: C₁₂H₈FN₂O₂-

SMILES:

Fc1ccccc1Nc1ncccc1C(=O)[O-]

InChI:

InChI=1/C12H9FN2O2/c13-9-5-1-2-6-10(9)15-11-8(12(16)17)4-3-7-14-11/h1-7H,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0699 kcal/mol

Physical Properties
Molecular Weight: 231.206 g/mol	logS: -2.58315	SlogP: 1.3278	Reactive groups: 0

Topological Properties
Globularity: 5.38016e-08	Sterimol/B1: 2.09702	Sterimol/B2: 2.09861	Sterimol/B3: 3.09325
Sterimol/B4: 6.15797	Sterimol/L: 12.7441

Surface and Volume Properties
Accessible surface: 413.208	Positive charged surface: 216.632	Negative charged surface: 196.576	Volume: 201.5
Hydrophobic surface: 321.149	Hydrophilic surface: 92.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01346363
ENAMINE-ZINC03278063