MMsINC Database Search


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

MMsINC code: MMs00058966

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[N+](=NCc1ccc(cc1)C(C)(C)C)=[N-]

InChI:

InChI=1/C11H15N3/c1-11(2,3)10-6-4-9(5-7-10)8-13-14-12/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0215 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -3.54414	SlogP: 4.0608	Reactive groups: 1

Topological Properties
Globularity: 0.113878	Sterimol/B1: 2.47265	Sterimol/B2: 3.10899	Sterimol/B3: 4.39814
Sterimol/B4: 4.70795	Sterimol/L: 13.0491

Surface and Volume Properties
Accessible surface: 417.069	Positive charged surface: 229.953	Negative charged surface: 187.116	Volume: 199.375
Hydrophobic surface: 261.683	Hydrophilic surface: 155.386

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

Ions/Tautomers related molecules: no related molecules available.