MMsINC Database Search


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MMsINC code: MMs02191818

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O\N=C\c1cc[n+](cc1)C\C=C/c1ccccc1

InChI:

InChI=1/C15H14N2O/c18-16-13-15-8-11-17(12-9-15)10-4-7-14-5-2-1-3-6-14/h1-9,11-13H,10H2/p+1/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9744 kcal/mol

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

Topological Properties
Globularity: 0.0878872	Sterimol/B1: 2.96809	Sterimol/B2: 2.98304	Sterimol/B3: 5.12425
Sterimol/B4: 5.58008	Sterimol/L: 15.034

Surface and Volume Properties
Accessible surface: 491.368	Positive charged surface: 315.368	Negative charged surface: 176	Volume: 246.125
Hydrophobic surface: 351.249	Hydrophilic surface: 140.119

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.