MMsINC Database Search


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

MMsINC code: MMs03286593

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1C(C2OC(OC2C1n1c2ncnc(N(C)C)c2nc1)(C)C)CO

InChI:

InChI=1/C15H21N5O4/c1-15(2)23-10-8(5-21)22-14(11(10)24-15)20-7-18-9-12(19(3)4)16-6-17-13(9)20/h6-8,10-11,14,21H,5H2,1-4H3/t8-,10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.27 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.71879	SlogP: 0.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0642348	Sterimol/B1: 2.14313	Sterimol/B2: 2.47456	Sterimol/B3: 4.78399
Sterimol/B4: 8.45991	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 575.069	Positive charged surface: 469.278	Negative charged surface: 105.791	Volume: 305.875
Hydrophobic surface: 385.862	Hydrophilic surface: 189.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.