MMsINC Database Search


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MMsINC code: MMs02642725

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[n+]12c(nccc1C)c1c(cccc1)cc2

InChI:

InChI=1/C13H11N2/c1-10-6-8-14-13-12-5-3-2-4-11(12)7-9-15(10)13/h2-9H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.335 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -4.07281	SlogP: 2.28192	Reactive groups: 0

Topological Properties
Globularity: 0.00800887	Sterimol/B1: 2.11353	Sterimol/B2: 2.50805	Sterimol/B3: 3.33668
Sterimol/B4: 5.9614	Sterimol/L: 12.2786

Surface and Volume Properties
Accessible surface: 392.055	Positive charged surface: 249.899	Negative charged surface: 131.31	Volume: 199
Hydrophobic surface: 358.482	Hydrophilic surface: 33.573

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.