MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00006488

Type: Tautomer
Formula: C₁₂H₁₃N₂+

SMILES:

[nH+]1ccccc1NCc1ccccc1

InChI:

InChI=1/C12H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3291 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -1.97797	SlogP: 2.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0892517	Sterimol/B1: 3.42141	Sterimol/B2: 3.64423	Sterimol/B3: 3.64613
Sterimol/B4: 3.91429	Sterimol/L: 14.2036

Surface and Volume Properties
Accessible surface: 418.049	Positive charged surface: 277.395	Negative charged surface: 140.654	Volume: 203.375
Hydrophobic surface: 345.676	Hydrophilic surface: 72.373

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

search links for this molecule:

Parent related molecule:

MMs00006487
ACROSORGANICS-ZINC00189878