MMsINC Database Search


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

MMsINC code: MMs01734928

Type: Neutral
Formula: C₁₄H₁₇N₃

SMILES:

n1n(C)c(C)c(c1)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C14H17N3/c1-10-5-6-14(7-11(10)2)15-8-13-9-16-17(4)12(13)3/h5-9H,1-4H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0337 kcal/mol

Physical Properties
Molecular Weight: 227.311 g/mol	logS: -2.9009	SlogP: 3.45516	Reactive groups: 0

Topological Properties
Globularity: 0.0352853	Sterimol/B1: 2.60451	Sterimol/B2: 3.44382	Sterimol/B3: 3.80406
Sterimol/B4: 4.87871	Sterimol/L: 15.2587

Surface and Volume Properties
Accessible surface: 486.984	Positive charged surface: 337.531	Negative charged surface: 149.453	Volume: 243
Hydrophobic surface: 446.496	Hydrophilic surface: 40.488

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.