MMsINC Database Search


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MMsINC code: MMs00053309

Type: Neutral
Formula: C₁₄H₁₁N₂+

SMILES:

[n+]12c(nc(cc1)-c1ccccc1)cccc2

InChI:

InChI=1/C14H11N2/c1-2-6-12(7-3-1)13-9-11-16-10-5-4-8-14(16)15-13/h1-11H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7247 kcal/mol

Physical Properties
Molecular Weight: 207.256 g/mol	logS: -4.27672	SlogP: 2.4873	Reactive groups: 0

Topological Properties
Globularity: 1.55579e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09955	Sterimol/B3: 3.66893
Sterimol/B4: 4.72282	Sterimol/L: 14.1553

Surface and Volume Properties
Accessible surface: 423.814	Positive charged surface: 247.972	Negative charged surface: 170.306	Volume: 213.625
Hydrophobic surface: 366.524	Hydrophilic surface: 57.29

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.