MMsINC Database Search


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MMsINC code: MMs01533968

Type: Neutral
Formula: C₈H₁₀FN

SMILES:

Fc1ccc(NCC)cc1

InChI:

InChI=1/C8H10FN/c1-2-10-8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9487 kcal/mol

Physical Properties
Molecular Weight: 139.173 g/mol	logS: -1.80353	SlogP: 2.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0247231	Sterimol/B1: 2.37562	Sterimol/B2: 2.37686	Sterimol/B3: 3.73409
Sterimol/B4: 3.93394	Sterimol/L: 11.5007

Surface and Volume Properties
Accessible surface: 330.453	Positive charged surface: 202.654	Negative charged surface: 127.8	Volume: 142.875
Hydrophobic surface: 286.392	Hydrophilic surface: 44.061

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.