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MMsINC code: MMs00094318

Type: Neutral
Formula: C₁₄H₁₃N₂+

SMILES:

[nH+]1c2c([nH]c1-c1ccccc1)c(ccc2)C

InChI:

InChI=1/C14H12N2/c1-10-6-5-9-12-13(10)16-14(15-12)11-7-3-2-4-8-11/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)=39.3925 kcal/mol

Physical Properties
Molecular Weight: 209.272 g/mol	logS: -4.62632	SlogP: 2.95742	Reactive groups: 0

Topological Properties
Globularity: 0.0236182	Sterimol/B1: 2.03414	Sterimol/B2: 2.41495	Sterimol/B3: 2.96116
Sterimol/B4: 6.84505	Sterimol/L: 13.8091

Surface and Volume Properties
Accessible surface: 435.352	Positive charged surface: 264.191	Negative charged surface: 171.161	Volume: 218.625
Hydrophobic surface: 380.518	Hydrophilic surface: 54.834

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

MMs00094319
ASINEX-ZINC00226024