MMsINC Database Search


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MMsINC code: MMs00236707

Type: Neutral
Formula: C₁₂H₉FN₂O₂

SMILES:

Fc1cc(Nc2ncccc2C(O)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6512 kcal/mol

Physical Properties
Molecular Weight: 232.214 g/mol	logS: -2.3227	SlogP: 2.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0116687	Sterimol/B1: 2.097	Sterimol/B2: 2.7713	Sterimol/B3: 3.25285
Sterimol/B4: 5.90848	Sterimol/L: 12.3891

Surface and Volume Properties
Accessible surface: 417.647	Positive charged surface: 237.712	Negative charged surface: 179.935	Volume: 204.25
Hydrophobic surface: 311.286	Hydrophilic surface: 106.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00236708
ASINEX-ZINC01329562