MMsINC Database Search


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MMsINC code: MMs00105197

Type: Neutral
Formula: C₁₄H₁₅N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(-[n+]2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C14H15N2O2/c1-10-8-11(2)15(12(3)9-10)13-4-6-14(7-5-13)16(17)18/h4-9H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.666 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -3.71115	SlogP: 2.79676	Reactive groups: 0

Topological Properties
Globularity: 0.0807489	Sterimol/B1: 3.23426	Sterimol/B2: 3.2343	Sterimol/B3: 4.5564
Sterimol/B4: 4.74336	Sterimol/L: 14.26

Surface and Volume Properties
Accessible surface: 461.63	Positive charged surface: 245.16	Negative charged surface: 216.471	Volume: 238.75
Hydrophobic surface: 370.084	Hydrophilic surface: 91.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.