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ALFAAESAR-ZINC04240288

MMsINC code: MMs00024556

Type: Tautomer
Formula: C₇H₉FN₂

SMILES:

Fc1cccc(N)c1CN

InChI:

InChI=1/C7H9FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.161 g/mol	logS: -1.06566	SlogP: 1.133	Reactive groups: 0

Topological Properties
Globularity: 0.0834929	Sterimol/B1: 2.65291	Sterimol/B2: 2.71552	Sterimol/B3: 4.18461
Sterimol/B4: 4.25115	Sterimol/L: 9.7237

Surface and Volume Properties
Accessible surface: 315.139	Positive charged surface: 201.788	Negative charged surface: 113.351	Volume: 134.625
Hydrophobic surface: 195.268	Hydrophilic surface: 119.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00024555
ALFAAESAR-ZINC04240288