MMsINC Database Search


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MMsINC code: MMs00043720

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccc(NC(=O)c2ccccc2N)cc1

InChI:

InChI=1/C13H11FN2O/c14-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)15/h1-8H,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4045 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -3.37073	SlogP: 2.6602	Reactive groups: 0

Topological Properties
Globularity: 0.0128246	Sterimol/B1: 2.39753	Sterimol/B2: 2.51115	Sterimol/B3: 2.69694
Sterimol/B4: 5.97345	Sterimol/L: 14.4585

Surface and Volume Properties
Accessible surface: 433.04	Positive charged surface: 237.703	Negative charged surface: 195.338	Volume: 213.75
Hydrophobic surface: 353.672	Hydrophilic surface: 79.368

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.