MMsINC Database Search


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MMsINC code: MMs01859145

Type: Neutral
Formula: C₁₆H₁₂FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)-c1ccccc1C(=O)NC

InChI:

InChI=1/C16H12FN3O2/c1-18-15(21)10-6-2-3-7-11(10)16-19-14(20-22-16)12-8-4-5-9-13(12)17/h2-9H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1295 kcal/mol

Physical Properties
Molecular Weight: 297.289 g/mol	logS: -6.47868	SlogP: 2.9023	Reactive groups: 0

Topological Properties
Globularity: 0.0104437	Sterimol/B1: 1.969	Sterimol/B2: 2.19807	Sterimol/B3: 3.19656
Sterimol/B4: 8.99221	Sterimol/L: 14.9761

Surface and Volume Properties
Accessible surface: 522.932	Positive charged surface: 314.612	Negative charged surface: 208.32	Volume: 267.375
Hydrophobic surface: 435.023	Hydrophilic surface: 87.909

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.