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APOLLO-ZINC02382202

MMsINC code: MMs00051785

Type: Tautomer
Formula: C₈H₁₀FN

SMILES:

Fc1cc(CN)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5575 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.173 g/mol	logS: -1.8187	SlogP: 1.85922	Reactive groups: 0

Topological Properties
Globularity: 0.10496	Sterimol/B1: 2.38041	Sterimol/B2: 2.52042	Sterimol/B3: 2.92071
Sterimol/B4: 5.98737	Sterimol/L: 9.68989

Surface and Volume Properties
Accessible surface: 322.651	Positive charged surface: 199.09	Negative charged surface: 123.561	Volume: 141.125
Hydrophobic surface: 252.615	Hydrophilic surface: 70.036

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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Parent related molecule:

MMs00051784
APOLLO-ZINC02382202