MMsINC Database Search


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MMsINC code: MMs03207351

Type: Neutral
Formula: C₈H₉NO₂

SMILES:

Oc1ccccc1/C(=N/O)/C

InChI:

InChI=1/C8H9NO2/c1-6(9-11)7-4-2-3-5-8(7)10/h2-5,10-11H,1H3/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3503 kcal/mol

Physical Properties
Molecular Weight: 151.165 g/mol	logS: -1.15042	SlogP: 1.5904	Reactive groups: 0

Topological Properties
Globularity: 0.25036	Sterimol/B1: 2.39027	Sterimol/B2: 3.19128	Sterimol/B3: 4.40244
Sterimol/B4: 4.45768	Sterimol/L: 10.0331

Surface and Volume Properties
Accessible surface: 343.055	Positive charged surface: 207.477	Negative charged surface: 135.578	Volume: 147.5
Hydrophobic surface: 229.356	Hydrophilic surface: 113.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.