MMsINC Database Search


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MMsINC code: MMs03314773

Type: Neutral
Formula: C₁₀H₉NO

SMILES:

O(C)c1c2c(cccc2)cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6324 kcal/mol

Physical Properties
Molecular Weight: 159.188 g/mol	logS: -2.055	SlogP: 2.2434	Reactive groups: 0

Topological Properties
Globularity: 0.0125252	Sterimol/B1: 2.37234	Sterimol/B2: 2.37677	Sterimol/B3: 3.44003
Sterimol/B4: 5.25459	Sterimol/L: 11.0324

Surface and Volume Properties
Accessible surface: 349.265	Positive charged surface: 244.858	Negative charged surface: 93.0269	Volume: 160.75
Hydrophobic surface: 328.439	Hydrophilic surface: 20.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.