MMsINC Database Search


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

MMsINC code: MMs02626306

Type: Neutral
Formula: C₁₇H₂₀N₆O

SMILES:

O(C)c1cc(NCc2cnc3nc(nc(N)c3c2C)N)c(cc1)C

InChI:

InChI=1/C17H20N6O/c1-9-4-5-12(24-3)6-13(9)20-7-11-8-21-16-14(10(11)2)15(18)22-17(19)23-16/h4-6,8,20H,7H2,1-3H3,(H4,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5727 kcal/mol

Physical Properties
Molecular Weight: 324.388 g/mol	logS: -4.71723	SlogP: 2.69314	Reactive groups: 0

Topological Properties
Globularity: 0.0925348	Sterimol/B1: 2.20861	Sterimol/B2: 3.46373	Sterimol/B3: 5.02315
Sterimol/B4: 6.87073	Sterimol/L: 17.8499

Surface and Volume Properties
Accessible surface: 580.173	Positive charged surface: 416.564	Negative charged surface: 158.397	Volume: 308.25
Hydrophobic surface: 363.805	Hydrophilic surface: 216.368

Pharmacophoric Properties
Hydrogen bond donors: 3	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.