MMsINC Database Search


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MMsINC code: MMs01081750

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10FN3O/c15-10-5-3-4-9(8-10)13(19)18-14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3852 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -4.67129	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 2.50342e-07	Sterimol/B1: 2.09933	Sterimol/B2: 2.09999	Sterimol/B3: 3.11935
Sterimol/B4: 4.7864	Sterimol/L: 15.9617

Surface and Volume Properties
Accessible surface: 470.269	Positive charged surface: 235.551	Negative charged surface: 234.718	Volume: 230.625
Hydrophobic surface: 372.212	Hydrophilic surface: 98.057

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: no related molecules available.