MMsINC Database Search


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MMsINC code: MMs00487915

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2ncccc2c(cc1)CO

InChI:

InChI=1/C10H9NO2/c12-6-7-3-4-9(13)10-8(7)2-1-5-11-10/h1-5,12-13H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3204 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.38249	SlogP: 1.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0210966	Sterimol/B1: 2.3154	Sterimol/B2: 2.43223	Sterimol/B3: 2.53017
Sterimol/B4: 6.99012	Sterimol/L: 10.9313

Surface and Volume Properties
Accessible surface: 359.979	Positive charged surface: 237.543	Negative charged surface: 116.9	Volume: 165.875
Hydrophobic surface: 236.261	Hydrophilic surface: 123.718

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.