MMsINC Database Search


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

MMsINC code: MMs02799588

Type: Neutral
Formula: C₁₆H₁₈N₆

SMILES:

n1cnc2n(nnc2c1NC1CCCC1)Cc1ccccc1

InChI:

InChI=1/C16H18N6/c1-2-6-12(7-3-1)10-22-16-14(20-21-22)15(17-11-18-16)19-13-8-4-5-9-13/h1-3,6-7,11,13H,4-5,8-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5805 kcal/mol

Physical Properties
Molecular Weight: 294.362 g/mol	logS: -3.54957	SlogP: 2.8905	Reactive groups: 0

Topological Properties
Globularity: 0.0809485	Sterimol/B1: 2.33508	Sterimol/B2: 3.48233	Sterimol/B3: 5.24082
Sterimol/B4: 5.65243	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 548.023	Positive charged surface: 371.986	Negative charged surface: 176.037	Volume: 289.25
Hydrophobic surface: 427.379	Hydrophilic surface: 120.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.