MMsINC Database Search


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MMsINC code: MMs00043385

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[NH3+]C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C12H12N2/c13-12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/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)=34.8043 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -1.68809	SlogP: 1.5084	Reactive groups: 0

Topological Properties
Globularity: 0.216154	Sterimol/B1: 2.85391	Sterimol/B2: 3.40394	Sterimol/B3: 4.19849
Sterimol/B4: 5.3933	Sterimol/L: 12.0569

Surface and Volume Properties
Accessible surface: 404.644	Positive charged surface: 272.187	Negative charged surface: 132.458	Volume: 198.875
Hydrophobic surface: 339.784	Hydrophilic surface: 64.86

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

MMs00043386
APOLLO-ZINC00133216