MMsINC Database Search


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MMsINC code: MMs00597256

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C)c1nc2c(cc1)cccc2O

InChI:

InChI=1/C10H9NO2/c1-13-9-6-5-7-3-2-4-8(12)10(7)11-9/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8949 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.97311	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.0163172	Sterimol/B1: 2.34977	Sterimol/B2: 2.39763	Sterimol/B3: 3.74383
Sterimol/B4: 5.31457	Sterimol/L: 11.8741

Surface and Volume Properties
Accessible surface: 367.011	Positive charged surface: 243.432	Negative charged surface: 117.897	Volume: 166.375
Hydrophobic surface: 291.75	Hydrophilic surface: 75.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.