MMsINC Database Search


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

MMsINC code: MMs02612533

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(n1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ccncc1)NCC

InChI:

InChI=1/C20H17N5O/c1-2-22-20(26)25-13-17(19(24-25)14-7-10-21-11-8-14)15-9-12-23-18-6-4-3-5-16(15)18/h3-13H,2H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5273 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.42263	SlogP: 3.7379	Reactive groups: 0

Topological Properties
Globularity: 0.141293	Sterimol/B1: 4.40507	Sterimol/B2: 4.43002	Sterimol/B3: 5.03594
Sterimol/B4: 6.01817	Sterimol/L: 16.4625

Surface and Volume Properties
Accessible surface: 598.016	Positive charged surface: 408.529	Negative charged surface: 186.505	Volume: 331.5
Hydrophobic surface: 463.974	Hydrophilic surface: 134.042

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.