MMsINC Database Search


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MMsINC code: MMs01976518

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[nH+]1c2n(cc1-c1ccccc1)C(=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9172 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.29267	SlogP: 2.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0205063	Sterimol/B1: 2.05584	Sterimol/B2: 2.42668	Sterimol/B3: 2.88167
Sterimol/B4: 6.80336	Sterimol/L: 13.813

Surface and Volume Properties
Accessible surface: 433.008	Positive charged surface: 271.748	Negative charged surface: 161.26	Volume: 221.375
Hydrophobic surface: 377.661	Hydrophilic surface: 55.347

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

MMs01976519
IFLAB-ZINC00151687