MMsINC Database Search


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MMsINC code: MMs02405015

Type: Neutral
Formula: C₁₇H₁₅N₂O+

SMILES:

O\N=C(\C[n+]1ccccc1)/c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H14N2O/c20-18-17(13-19-10-4-1-5-11-19)16-9-8-14-6-2-3-7-15(14)12-16/h1-12H,13H2/p+1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.187 kcal/mol

Physical Properties
Molecular Weight: 263.32 g/mol	logS: -3.78871	SlogP: 3.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0471369	Sterimol/B1: 3.62272	Sterimol/B2: 3.6228	Sterimol/B3: 3.81518
Sterimol/B4: 4.65547	Sterimol/L: 16.3852

Surface and Volume Properties
Accessible surface: 490.845	Positive charged surface: 305.672	Negative charged surface: 175.216	Volume: 261.375
Hydrophobic surface: 416.524	Hydrophilic surface: 74.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.