MMsINC Database Search


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

MMsINC code: MMs02303974

Type: Neutral
Formula: C₉H₁₂N+

SMILES:

[NH2+]1C(C1C)c1ccccc1

InChI:

InChI=1/C9H11N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9-10H,1H3/p+1/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4465 kcal/mol

Physical Properties
Molecular Weight: 134.202 g/mol	logS: -1.57704	SlogP: 0.7887	Reactive groups: 1

Topological Properties
Globularity: 0.0600963	Sterimol/B1: 2.82786	Sterimol/B2: 2.96566	Sterimol/B3: 3.31045
Sterimol/B4: 4.31522	Sterimol/L: 11.3721

Surface and Volume Properties
Accessible surface: 350.543	Positive charged surface: 237.85	Negative charged surface: 112.694	Volume: 153.25
Hydrophobic surface: 300.61	Hydrophilic surface: 49.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02303975
NCID-ZINC01667852