MMsINC Database Search


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

TYGER-ZINC01439402

MMsINC code: MMs03950156

Type: Ionized
Formula: C₈H₁₁N₂+

SMILES:

[NH2+]=C(N)c1ccccc1C

InChI:

InChI=1/C8H10N2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H3,9,10)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3347 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 135.19 g/mol	logS: -2.28729	SlogP: -0.54058	Reactive groups: 0

Topological Properties
Globularity: 0.154206	Sterimol/B1: 2.28907	Sterimol/B2: 2.74712	Sterimol/B3: 3.41906
Sterimol/B4: 6.14644	Sterimol/L: 9.82196

Surface and Volume Properties
Accessible surface: 332.452	Positive charged surface: 226.013	Negative charged surface: 106.44	Volume: 146.5
Hydrophobic surface: 216.378	Hydrophilic surface: 116.074

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:

MMs03950155
TYGER-ZINC01439402