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MMsINC code: MMs00334449

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[NH3+]C(c1ccccc1)c1cccnc1

InChI:

InChI=1/C12H12N2/c13-12(10-5-2-1-3-6-10)11-7-4-8-14-9-11/h1-9,12H,13H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8108 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -1.53517	SlogP: 1.5084	Reactive groups: 0

Topological Properties
Globularity: 0.20175	Sterimol/B1: 2.74	Sterimol/B2: 3.49998	Sterimol/B3: 3.59317
Sterimol/B4: 5.22347	Sterimol/L: 12.1256

Surface and Volume Properties
Accessible surface: 400.234	Positive charged surface: 274.721	Negative charged surface: 125.513	Volume: 200.875
Hydrophobic surface: 321.967	Hydrophilic surface: 78.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00334450
ASINEX-ZINC04413658