MMsINC Database Search


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MMsINC code: MMs01302561

Type: Neutral
Formula: C₁₁H₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1ncncc1

InChI:

InChI=1/C11H8FN3O/c12-9-3-1-8(2-4-9)11(16)15-10-5-6-13-7-14-10/h1-7H,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8114 kcal/mol

Physical Properties
Molecular Weight: 217.203 g/mol	logS: -2.86397	SlogP: 1.868	Reactive groups: 0

Topological Properties
Globularity: 0.000468385	Sterimol/B1: 2.15095	Sterimol/B2: 2.17383	Sterimol/B3: 2.63032
Sterimol/B4: 5.1592	Sterimol/L: 13.748

Surface and Volume Properties
Accessible surface: 402.643	Positive charged surface: 238.699	Negative charged surface: 163.943	Volume: 193
Hydrophobic surface: 299.162	Hydrophilic surface: 103.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.