MMsINC Database Search


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MMsINC code: MMs00081073

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[nH+]1c2c(n(C)c1-c1ccccc1)cccc2

InChI:

InChI=1/C14H12N2/c1-16-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2032 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -4.35986	SlogP: 3.0186	Reactive groups: 0

Topological Properties
Globularity: 0.0623368	Sterimol/B1: 2.04719	Sterimol/B2: 2.41518	Sterimol/B3: 3.70012
Sterimol/B4: 6.46028	Sterimol/L: 13.7627

Surface and Volume Properties
Accessible surface: 430.841	Positive charged surface: 278.512	Negative charged surface: 152.328	Volume: 218.125
Hydrophobic surface: 371.68	Hydrophilic surface: 59.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00081074
ASINEX-ZINC00135832