MMsINC Database Search


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MMsINC code: MMs02191816

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O\N=C\c1ccc[n+](c1)C\C=C\c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-16-12-15-9-5-11-17(13-15)10-4-8-14-6-2-1-3-7-14/h1-9,11-13H,10H2/p+1/b8-4+,16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3168 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -2.09141	SlogP: 2.762	Reactive groups: 0

Topological Properties
Globularity: 0.113045	Sterimol/B1: 2.95262	Sterimol/B2: 4.10156	Sterimol/B3: 5.02302
Sterimol/B4: 5.38383	Sterimol/L: 15.2396

Surface and Volume Properties
Accessible surface: 506.671	Positive charged surface: 319.224	Negative charged surface: 187.447	Volume: 247.25
Hydrophobic surface: 366.375	Hydrophilic surface: 140.296

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.