MMsINC Database Search


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

MMsINC code: MMs01058398

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n3CCCCc3nc2c1Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H19N5/c1-11-7-12(2)9-13(8-11)20-16-15-17(19-10-18-16)22-6-4-3-5-14(22)21-15/h7-10H,3-6H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0652 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -4.6646	SlogP: 3.78941	Reactive groups: 0

Topological Properties
Globularity: 0.0327756	Sterimol/B1: 2.31726	Sterimol/B2: 2.32339	Sterimol/B3: 3.85354
Sterimol/B4: 6.88752	Sterimol/L: 16.2754

Surface and Volume Properties
Accessible surface: 551.3	Positive charged surface: 413.946	Negative charged surface: 137.354	Volume: 291.875
Hydrophobic surface: 461.537	Hydrophilic surface: 89.763

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.