MMsINC Database Search


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

MMsINC code: MMs02521149

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc(-n2nc(cc2C)C)cc1Nc1ccc(cc1C)C

InChI:

InChI=1/C17H19N5/c1-11-5-6-15(12(2)7-11)20-16-9-17(19-10-18-16)22-14(4)8-13(3)21-22/h5-10H,1-4H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0852 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.94566	SlogP: 3.63958	Reactive groups: 0

Topological Properties
Globularity: 0.0333768	Sterimol/B1: 2.99602	Sterimol/B2: 3.70751	Sterimol/B3: 3.87033
Sterimol/B4: 5.71764	Sterimol/L: 17.3269

Surface and Volume Properties
Accessible surface: 565.161	Positive charged surface: 370.141	Negative charged surface: 195.02	Volume: 294.875
Hydrophobic surface: 488.778	Hydrophilic surface: 76.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.