MMsINC Database Search


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MMsINC code: MMs00020357

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

Oc1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C10H9NO/c1-7-2-3-8-6-9(12)4-5-10(8)11-7/h2-6,12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.78 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -1.92486	SlogP: 2.24882	Reactive groups: 0

Topological Properties
Globularity: 0.0151149	Sterimol/B1: 2.05225	Sterimol/B2: 2.50071	Sterimol/B3: 3.57475
Sterimol/B4: 4.80434	Sterimol/L: 11.5223

Surface and Volume Properties
Accessible surface: 354.913	Positive charged surface: 206.762	Negative charged surface: 142.559	Volume: 159.875
Hydrophobic surface: 285.876	Hydrophilic surface: 69.037

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.