MMsINC Database Search


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

ACROSORGANICS-ZINC01578782

MMsINC code: MMs00009479

Type: Tautomer
Formula: C₁₀H₁₃N₂+

SMILES:

[NH2+](Cc1ccccc1)CCC#N

InChI:

InChI=1/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2775 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.36028	SlogP: 0.930084	Reactive groups: 0

Topological Properties
Globularity: 0.0777612	Sterimol/B1: 2.43785	Sterimol/B2: 3.64508	Sterimol/B3: 3.64909
Sterimol/B4: 3.65545	Sterimol/L: 14.3145

Surface and Volume Properties
Accessible surface: 398.947	Positive charged surface: 262.073	Negative charged surface: 136.874	Volume: 181.625
Hydrophobic surface: 284.665	Hydrophilic surface: 114.282

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

search links for this molecule:

Parent related molecule:

MMs00009478
ACROSORGANICS-ZINC01578782