MMsINC Database Search


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MMsINC code: MMs03673441

Type: Neutral
Formula: C₈H₉FN₂O

SMILES:

Fc1cc(ccc1)C/C(=N\O)/N

InChI:

InChI=1/C8H9FN2O/c9-7-3-1-2-6(4-7)5-8(10)11-12/h1-4,12H,5H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.09 kcal/mol

Physical Properties
Molecular Weight: 168.171 g/mol	logS: -1.80867	SlogP: 1.11457	Reactive groups: 0

Topological Properties
Globularity: 0.228411	Sterimol/B1: 2.44146	Sterimol/B2: 3.34097	Sterimol/B3: 4.43938
Sterimol/B4: 5.00898	Sterimol/L: 10.757

Surface and Volume Properties
Accessible surface: 358.874	Positive charged surface: 220.164	Negative charged surface: 138.71	Volume: 155.125
Hydrophobic surface: 226.634	Hydrophilic surface: 132.24

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.