MMsINC Database Search


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MMsINC code: MMs02175419

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[NH3+]Cc1ccccc1-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3001 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -2.19365	SlogP: 1.7569	Reactive groups: 0

Topological Properties
Globularity: 0.174624	Sterimol/B1: 3.46839	Sterimol/B2: 3.5885	Sterimol/B3: 3.78512
Sterimol/B4: 5.50276	Sterimol/L: 12.1484

Surface and Volume Properties
Accessible surface: 398.971	Positive charged surface: 285.454	Negative charged surface: 111.914	Volume: 199.375
Hydrophobic surface: 313.752	Hydrophilic surface: 85.219

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

MMs02175420
MAYBRIDGE-ZINC05177651