MMsINC Database Search


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MMsINC code: MMs01227420

Type: Neutral
Formula: C₁₂H₉FN₂O

SMILES:

Fc1cc(NC(=O)c2ccncc2)ccc1

InChI:

InChI=1/C12H9FN2O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3787 kcal/mol

Physical Properties
Molecular Weight: 216.215 g/mol	logS: -2.39171	SlogP: 2.473	Reactive groups: 0

Topological Properties
Globularity: 0.0168116	Sterimol/B1: 2.097	Sterimol/B2: 2.6861	Sterimol/B3: 2.94412
Sterimol/B4: 4.96737	Sterimol/L: 13.5324

Surface and Volume Properties
Accessible surface: 412.657	Positive charged surface: 241.526	Negative charged surface: 171.13	Volume: 198
Hydrophobic surface: 358.854	Hydrophilic surface: 53.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.