MMsINC Database Search


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

MMsINC code: MMs02294773

Type: Tautomer
Formula: C₉H₁₇N₃+2

SMILES:

[nH+]1ccccc1NCC[NH+](C)C

InChI:

InChI=1/C9H15N3/c1-12(2)8-7-11-9-5-3-4-6-10-9/h3-6H,7-8H2,1-2H3,(H,10,11)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5049 kcal/mol

Physical Properties
Molecular Weight: 167.256 g/mol	logS: -0.08357	SlogP: -0.9429	Reactive groups: 0

Topological Properties
Globularity: 0.0398886	Sterimol/B1: 2.2759	Sterimol/B2: 2.78539	Sterimol/B3: 3.65787
Sterimol/B4: 4.58957	Sterimol/L: 13.7526

Surface and Volume Properties
Accessible surface: 408.468	Positive charged surface: 351.297	Negative charged surface: 57.1708	Volume: 187
Hydrophobic surface: 279.032	Hydrophilic surface: 129.436

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs02294772
NCID-ZINC01656269