MMsINC Database Search


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

MMsINC code: MMs01251823

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1c2c(cc(cc2C)C)c(cc1-n1nc(cc1N)C)C

InChI:

InChI=1/C16H18N4/c1-9-5-11(3)16-13(6-9)10(2)7-15(18-16)20-14(17)8-12(4)19-20/h5-8H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6908 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.89243	SlogP: 3.23638	Reactive groups: 0

Topological Properties
Globularity: 0.0250391	Sterimol/B1: 2.91333	Sterimol/B2: 2.95212	Sterimol/B3: 5.29021
Sterimol/B4: 5.34687	Sterimol/L: 15.4867

Surface and Volume Properties
Accessible surface: 517.322	Positive charged surface: 315.503	Negative charged surface: 196.508	Volume: 271.25
Hydrophobic surface: 446.43	Hydrophilic surface: 70.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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.