MMsINC Database Search


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

MMsINC code: MMs03470241

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1c(N)c2cc(NCc3ccccc3)ccc2nc1N

InChI:

InChI=1/C15H15N5/c16-14-12-8-11(6-7-13(12)19-15(17)20-14)18-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H4,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.835 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -4.05354	SlogP: 2.6727	Reactive groups: 0

Topological Properties
Globularity: 0.044056	Sterimol/B1: 3.61719	Sterimol/B2: 3.61806	Sterimol/B3: 4.1039
Sterimol/B4: 5.10779	Sterimol/L: 16.9856

Surface and Volume Properties
Accessible surface: 510.157	Positive charged surface: 322.826	Negative charged surface: 182.494	Volume: 256.125
Hydrophobic surface: 309.064	Hydrophilic surface: 201.093

Pharmacophoric Properties
Hydrogen bond donors: 3	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.