MMsINC Database Search


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MMsINC code: MMs02261643

Type: Neutral
Formula: C₁₃H₁₀NO₂+

SMILES:

O1c2c(cccc2)C(=O)c2ccc[n+](c12)C

InChI:

InChI=1/C13H10NO2/c1-14-8-4-6-10-12(15)9-5-2-3-7-11(9)16-13(10)14/h2-8H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4494 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -2.92938	SlogP: 2.207	Reactive groups: 0

Topological Properties
Globularity: 0.0121386	Sterimol/B1: 1.969	Sterimol/B2: 2.22375	Sterimol/B3: 2.498
Sterimol/B4: 6.83929	Sterimol/L: 12.1987

Surface and Volume Properties
Accessible surface: 400.958	Positive charged surface: 267.539	Negative charged surface: 133.419	Volume: 202.125
Hydrophobic surface: 315.404	Hydrophilic surface: 85.554

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.