MMsINC Database Search


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MMsINC code: MMs00189470

Type: Neutral
Formula: C₁₂H₁₀FN₃O₂

SMILES:

Fc1ccc(NC(=O)Nc2[n+]([O-])cccc2)cc1

InChI:

InChI=1/C12H10FN3O2/c13-9-4-6-10(7-5-9)14-12(17)15-11-3-1-2-8-16(11)18/h1-8H,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4833 kcal/mol

Physical Properties
Molecular Weight: 247.229 g/mol	logS: -2.93344	SlogP: 2.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0236353	Sterimol/B1: 2.097	Sterimol/B2: 2.51284	Sterimol/B3: 3.31056
Sterimol/B4: 5.75958	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 448.122	Positive charged surface: 223.537	Negative charged surface: 224.585	Volume: 215.125
Hydrophobic surface: 343.263	Hydrophilic surface: 104.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.