MMsINC Database Search


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MMsINC code: MMs01073013

Type: Neutral
Formula: C₁₅H₁₃N₂O+

SMILES:

o1c(cnc1-c1cc[n+](cc1)C)-c1ccccc1

InChI:

InChI=1/C15H13N2O/c1-17-9-7-13(8-10-17)15-16-11-14(18-15)12-5-3-2-4-6-12/h2-11H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2467 kcal/mol

Physical Properties
Molecular Weight: 237.282 g/mol	logS: -3.89173	SlogP: 3.1923	Reactive groups: 0

Topological Properties
Globularity: 0.00297088	Sterimol/B1: 2.10261	Sterimol/B2: 2.51322	Sterimol/B3: 3.67107
Sterimol/B4: 4.92327	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 481.197	Positive charged surface: 343.072	Negative charged surface: 138.125	Volume: 240.75
Hydrophobic surface: 394.906	Hydrophilic surface: 86.291

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.