MMsINC Database Search


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MMsINC code: MMs00053754

Type: Neutral
Formula: C₇H₇F₂NO

SMILES:

FC(F)Oc1cc(N)ccc1

InChI:

InChI=1/C7H7F2NO/c8-7(9)11-6-3-1-2-5(10)4-6/h1-4,7H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6096 kcal/mol

Physical Properties
Molecular Weight: 159.135 g/mol	logS: -1.24001	SlogP: 2.2901	Reactive groups: 0

Topological Properties
Globularity: 0.0270341	Sterimol/B1: 2.56166	Sterimol/B2: 2.6373	Sterimol/B3: 2.63982
Sterimol/B4: 5.32624	Sterimol/L: 10.4306

Surface and Volume Properties
Accessible surface: 318.34	Positive charged surface: 173.475	Negative charged surface: 144.865	Volume: 134.125
Hydrophobic surface: 168.122	Hydrophilic surface: 150.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.