MMsINC Database Search


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MMsINC code: MMs01287303

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10FN3O/c15-10-6-2-1-5-9(10)13(19)18-14-16-11-7-3-4-8-12(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)=35.0239 kcal/mol

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

Topological Properties
Globularity: 9.3827e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 2.67633
Sterimol/B4: 5.3345	Sterimol/L: 15.9635

Surface and Volume Properties
Accessible surface: 460.49	Positive charged surface: 240.445	Negative charged surface: 220.044	Volume: 228.875
Hydrophobic surface: 369.334	Hydrophilic surface: 91.156

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.