MMsINC Database Search


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MMsINC code: MMs00290996

Type: Neutral
Formula: C₁₅H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1\C=C/c1ccccc1)cccc2

InChI:

InChI=1/C15H12N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H,(H,16,17)/p+1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.046 kcal/mol

Physical Properties
Molecular Weight: 221.283 g/mol	logS: -3.85929	SlogP: 3.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0927237	Sterimol/B1: 2.65662	Sterimol/B2: 3.6458	Sterimol/B3: 3.64643
Sterimol/B4: 6.6518	Sterimol/L: 12.6942

Surface and Volume Properties
Accessible surface: 452.858	Positive charged surface: 279.43	Negative charged surface: 173.428	Volume: 232.875
Hydrophobic surface: 402.073	Hydrophilic surface: 50.785

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

MMs00290998
ASINEX-ZINC03876593