MMsINC Database Search


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

MMsINC code: MMs02082173

Type: Neutral
Formula: C₁₅H₁₈N₆

SMILES:

n1cnc2n(nnc2c1N(CC)c1cc(ccc1)C)CC

InChI:

InChI=1/C15H18N6/c1-4-20(12-8-6-7-11(3)9-12)14-13-15(17-10-16-14)21(5-2)19-18-13/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1517 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -3.9089	SlogP: 2.97402	Reactive groups: 0

Topological Properties
Globularity: 0.0998286	Sterimol/B1: 2.87977	Sterimol/B2: 3.53209	Sterimol/B3: 4.24641
Sterimol/B4: 6.03742	Sterimol/L: 15.2743

Surface and Volume Properties
Accessible surface: 529.639	Positive charged surface: 361.377	Negative charged surface: 168.261	Volume: 281.875
Hydrophobic surface: 392.718	Hydrophilic surface: 136.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.