MMsINC Database Search


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MMsINC code: MMs00495631

Type: Neutral
Formula: C₁₀H₈NO+

SMILES:

O1c2c3[n+](cccc3ccc2)C1

InChI:

InChI=1/C10H8NO/c1-3-8-4-2-6-11-7-12-9(5-1)10(8)11/h1-6H,7H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6752 kcal/mol

Physical Properties
Molecular Weight: 158.18 g/mol	logS: -1.74776	SlogP: 1.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0201542	Sterimol/B1: 2.37825	Sterimol/B2: 2.37886	Sterimol/B3: 4.41002
Sterimol/B4: 4.4681	Sterimol/L: 9.95231

Surface and Volume Properties
Accessible surface: 331.18	Positive charged surface: 217.802	Negative charged surface: 107.842	Volume: 152.75
Hydrophobic surface: 274	Hydrophilic surface: 57.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.