MMsINC Database Search


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MMsINC code: MMs02403980

Type: Neutral
Formula: C₆H₅FN₂O

SMILES:

Fc1ncccc1C(=O)N

InChI:

InChI=1/C6H5FN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0571 kcal/mol

Physical Properties
Molecular Weight: 140.117 g/mol	logS: -0.9851	SlogP: 0.3196	Reactive groups: 0

Topological Properties
Globularity: 2.72366e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09814	Sterimol/B3: 2.45009
Sterimol/B4: 5.22003	Sterimol/L: 9.8132

Surface and Volume Properties
Accessible surface: 284.058	Positive charged surface: 165.544	Negative charged surface: 118.514	Volume: 118.625
Hydrophobic surface: 152.562	Hydrophilic surface: 131.496

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