MMsINC Database Search


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MMsINC code: MMs02880163

Type: Neutral
Formula: C₁₅H₁₅N₂O₃+

SMILES:

O(C)c1cc(ccc1)C(=O)C[n+]1ccccc1\C=N\O

InChI:

InChI=1/C15H14N2O3/c1-20-14-7-4-5-12(9-14)15(18)11-17-8-3-2-6-13(17)10-16-19/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0639 kcal/mol

Physical Properties
Molecular Weight: 271.296 g/mol	logS: -2.12024	SlogP: 1.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0943027	Sterimol/B1: 2.36824	Sterimol/B2: 4.6959	Sterimol/B3: 5.44147
Sterimol/B4: 5.92986	Sterimol/L: 15.4567

Surface and Volume Properties
Accessible surface: 512.221	Positive charged surface: 330.394	Negative charged surface: 181.827	Volume: 259.625
Hydrophobic surface: 369.336	Hydrophilic surface: 142.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.