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PUBCHEM-ZINC03705318

MMsINC code: MMs03051149

Type: Neutral
Formula: C₈H₉F₂N

SMILES:

Fc1ccc(F)cc1C(N)C

InChI:

InChI=1/C8H9F2N/c1-5(11)7-4-6(9)2-3-8(7)10/h2-5H,11H2,1H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9838 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 157.163 g/mol	logS: -1.96697	SlogP: 2.08	Reactive groups: 0

Topological Properties
Globularity: 0.131554	Sterimol/B1: 2.34551	Sterimol/B2: 3.13542	Sterimol/B3: 3.6052
Sterimol/B4: 4.55499	Sterimol/L: 10.0016

Surface and Volume Properties
Accessible surface: 328.404	Positive charged surface: 184.801	Negative charged surface: 143.604	Volume: 145.375
Hydrophobic surface: 254.072	Hydrophilic surface: 74.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03051150
PUBCHEM-ZINC03705318