MMsINC Database Search


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MMsINC code: MMs02347027

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1ccccc1-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

InChI=1/C17H12FNO2/c1-10-15(17(20)21)12-7-3-5-9-14(12)19-16(10)11-6-2-4-8-13(11)18/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2726 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -4.79345	SlogP: 4.04752	Reactive groups: 0

Topological Properties
Globularity: 0.0562472	Sterimol/B1: 2.94338	Sterimol/B2: 3.18417	Sterimol/B3: 3.39693
Sterimol/B4: 7.11828	Sterimol/L: 14.2059

Surface and Volume Properties
Accessible surface: 477.353	Positive charged surface: 237.969	Negative charged surface: 232.478	Volume: 258.25
Hydrophobic surface: 381.072	Hydrophilic surface: 96.281

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02347028
NCID-ZINC01722574