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MMsINC code: MMs00094313

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.086 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -4.93977	SlogP: 2.95742	Reactive groups: 0

Topological Properties
Globularity: 0.0604881	Sterimol/B1: 2.07997	Sterimol/B2: 2.16964	Sterimol/B3: 3.70234
Sterimol/B4: 6.13335	Sterimol/L: 13.736

Surface and Volume Properties
Accessible surface: 433.805	Positive charged surface: 263.593	Negative charged surface: 170.211	Volume: 219.75
Hydrophobic surface: 379.334	Hydrophilic surface: 54.471

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

MMs00094314
ASINEX-ZINC00226018