MMsINC Database Search


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MMsINC code: MMs02286429

Type: Neutral
Formula: C₁₆H₁₁FN₂O

SMILES:

Fc1cc2c3CC(=O)Nc4c(-c3[nH]c2cc1)cccc4

InChI:

InChI=1/C16H11FN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2751 kcal/mol

Physical Properties
Molecular Weight: 266.275 g/mol	logS: -4.7509	SlogP: 3.46857	Reactive groups: 0

Topological Properties
Globularity: 0.0459502	Sterimol/B1: 2.41391	Sterimol/B2: 2.61517	Sterimol/B3: 3.36758
Sterimol/B4: 7.06613	Sterimol/L: 13.9543

Surface and Volume Properties
Accessible surface: 454.594	Positive charged surface: 234.269	Negative charged surface: 215.362	Volume: 240.75
Hydrophobic surface: 366.754	Hydrophilic surface: 87.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.