MMsINC Database Search


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MMsINC code: MMs02226210

Type: Neutral
Formula: C₁₄H₁₁N₂O+

SMILES:

[O-][n+]1cc2[n+](cc1-c1ccccc1)cccc2

InChI:

InChI=1/C14H11N2O/c17-16-10-13-8-4-5-9-15(13)11-14(16)12-6-2-1-3-7-12/h1-11H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4882 kcal/mol

Physical Properties
Molecular Weight: 223.255 g/mol	logS: -2.90039	SlogP: 1.7257	Reactive groups: 0

Topological Properties
Globularity: 0.0122764	Sterimol/B1: 2.46876	Sterimol/B2: 2.52452	Sterimol/B3: 3.6137
Sterimol/B4: 4.83461	Sterimol/L: 14.205

Surface and Volume Properties
Accessible surface: 426.264	Positive charged surface: 234.319	Negative charged surface: 186.763	Volume: 219.125
Hydrophobic surface: 362.118	Hydrophilic surface: 64.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.