MMsINC Database Search


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MMsINC code: MMs03801667

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

OC(C[n+]1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H15N2O/c18-15(11-17-8-4-1-5-9-17)13-10-16-14-7-3-2-6-12(13)14/h1-10,15-16,18H,11H2/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3153 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -1.85162	SlogP: 2.5509	Reactive groups: 0

Topological Properties
Globularity: 0.0261611	Sterimol/B1: 2.91223	Sterimol/B2: 2.9149	Sterimol/B3: 3.90523
Sterimol/B4: 5.32906	Sterimol/L: 14.5294

Surface and Volume Properties
Accessible surface: 458.718	Positive charged surface: 280.88	Negative charged surface: 173.813	Volume: 240.5
Hydrophobic surface: 349.954	Hydrophilic surface: 108.764

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

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.