MMsINC Database Search


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

MMsINC code: MMs01250083

Type: Tautomer
Formula: C₁₁H₁₇N₃+2

SMILES:

[nH+]1c2c([nH]c1C([NH3+])C(C)C)cccc2

InChI:

InChI=1/C11H15N3/c1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11/h3-7,10H,12H2,1-2H3,(H,13,14)/p+2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9785 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -1.98329	SlogP: 1.0165	Reactive groups: 0

Topological Properties
Globularity: 0.148271	Sterimol/B1: 3.53099	Sterimol/B2: 3.53236	Sterimol/B3: 3.58031
Sterimol/B4: 4.02615	Sterimol/L: 12.9048

Surface and Volume Properties
Accessible surface: 420.938	Positive charged surface: 305.925	Negative charged surface: 115.012	Volume: 205.25
Hydrophobic surface: 273.183	Hydrophilic surface: 147.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs01250082
ENAMINE-ZINC02338912