MMsINC Database Search


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

MMsINC code: MMs02803237

Type: Neutral
Formula: C₁₇H₁₈N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C17H18N6O2/c1-22-14-13(15(24)23(2)17(22)25)20-16(21-14)18-8-7-10-9-19-12-6-4-3-5-11(10)12/h3-6,9,19H,7-8H2,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.08464 kcal/mol

Physical Properties
Molecular Weight: 338.371 g/mol	logS: -3.31179	SlogP: 2.18737	Reactive groups: 0

Topological Properties
Globularity: 0.0686761	Sterimol/B1: 2.32734	Sterimol/B2: 3.68997	Sterimol/B3: 5.07544
Sterimol/B4: 6.95045	Sterimol/L: 17.1793

Surface and Volume Properties
Accessible surface: 594.749	Positive charged surface: 413.941	Negative charged surface: 176.239	Volume: 312.375
Hydrophobic surface: 394.126	Hydrophilic surface: 200.623

Pharmacophoric Properties
Hydrogen bond donors: 4	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.