MMsINC Database Search


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MMsINC code: MMs00598750

Type: Neutral
Formula: C₁₀H₁₀NO+

SMILES:

Oc1cc2c([n+](ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7026 kcal/mol

Physical Properties
Molecular Weight: 160.196 g/mol	logS: -1.48109	SlogP: 1.7291	Reactive groups: 0

Topological Properties
Globularity: 0.0197755	Sterimol/B1: 2.25728	Sterimol/B2: 2.26974	Sterimol/B3: 2.51817
Sterimol/B4: 6.25869	Sterimol/L: 10.534

Surface and Volume Properties
Accessible surface: 347.871	Positive charged surface: 240.008	Negative charged surface: 102.553	Volume: 160.75
Hydrophobic surface: 249.718	Hydrophilic surface: 98.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.