MMsINC Database Search


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MMsINC code: MMs00075569

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4032 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -3.31691	SlogP: 2.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0149103	Sterimol/B1: 2.32577	Sterimol/B2: 2.65178	Sterimol/B3: 2.94904
Sterimol/B4: 5.12459	Sterimol/L: 14.7345

Surface and Volume Properties
Accessible surface: 445.426	Positive charged surface: 297.175	Negative charged surface: 148.252	Volume: 220.25
Hydrophobic surface: 372.009	Hydrophilic surface: 73.417

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

MMs00075570
ASINEX-ZINC00103719