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APOLLO-ZINC02525271

MMsINC code: MMs00052663

Type: Tautomer
Formula: C₈H₁₀FN

SMILES:

Fc1cc(ccc1)C(N)C

InChI:

InChI=1/C8H10FN/c1-6(10)7-3-2-4-8(9)5-7/h2-6H,10H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5579 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.173 g/mol	logS: -1.67199	SlogP: 1.9409	Reactive groups: 0

Topological Properties
Globularity: 0.132541	Sterimol/B1: 2.0698	Sterimol/B2: 3.34263	Sterimol/B3: 4.17849
Sterimol/B4: 4.37709	Sterimol/L: 9.99071

Surface and Volume Properties
Accessible surface: 322.695	Positive charged surface: 186.377	Negative charged surface: 136.319	Volume: 141
Hydrophobic surface: 248.043	Hydrophilic surface: 74.652

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

search links for this molecule:

Parent related molecule:

MMs00052662
APOLLO-ZINC02525271