MMsINC Database Search


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MMsINC code: MMs02258258

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(Nc1[n+](cccc1)C)c1ccccc1

InChI:

InChI=1/C13H12N2O/c1-15-10-6-5-9-12(15)14-13(16)11-7-3-2-4-8-11/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5013 kcal/mol

Physical Properties
Molecular Weight: 213.26 g/mol	logS: -2.27761	SlogP: 2.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0132105	Sterimol/B1: 1.99513	Sterimol/B2: 2.1154	Sterimol/B3: 2.70147
Sterimol/B4: 6.51478	Sterimol/L: 14.1028

Surface and Volume Properties
Accessible surface: 433.073	Positive charged surface: 275.124	Negative charged surface: 157.949	Volume: 214.375
Hydrophobic surface: 357.598	Hydrophilic surface: 75.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.