MMsINC Database Search


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MMsINC code: MMs02241262

Type: Neutral
Formula: C₁₃H₁₀NO+

SMILES:

O=C1c2c(-c3[n+](cccc13)C)cccc2

InChI:

InChI=1/C13H10NO/c1-14-8-4-7-11-12(14)9-5-2-3-6-10(9)13(11)15/h2-8H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6469 kcal/mol

Physical Properties
Molecular Weight: 196.229 g/mol	logS: -2.81885	SlogP: 2.0817	Reactive groups: 0

Topological Properties
Globularity: 0.0100904	Sterimol/B1: 2.04211	Sterimol/B2: 2.10546	Sterimol/B3: 2.5081
Sterimol/B4: 7.36946	Sterimol/L: 11.9424

Surface and Volume Properties
Accessible surface: 380.512	Positive charged surface: 237.818	Negative charged surface: 137.396	Volume: 195
Hydrophobic surface: 291.423	Hydrophilic surface: 89.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.