MMsINC Database Search


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

MMsINC code: MMs02211061

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N3CCCCC3)c2nc1

InChI:

InChI=1/C15H21N5O4/c21-6-9-11(22)12(23)15(24-9)20-8-18-10-13(16-7-17-14(10)20)19-4-2-1-3-5-19/h7-9,11-12,15,21-23H,1-6H2/t9-,11+,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.18 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -1.92336	SlogP: -0.4764	Reactive groups: 0

Topological Properties
Globularity: 0.0498357	Sterimol/B1: 2.51957	Sterimol/B2: 2.55823	Sterimol/B3: 4.28687
Sterimol/B4: 7.70521	Sterimol/L: 15.4535

Surface and Volume Properties
Accessible surface: 551.536	Positive charged surface: 455.066	Negative charged surface: 96.4699	Volume: 299.125
Hydrophobic surface: 332.583	Hydrophilic surface: 218.953

Pharmacophoric Properties
Hydrogen bond donors: 3	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.