MMsINC Database Search


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

MMsINC code: MMs02416175

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C10H15N3O5/c11-7-1-2-13(10(17)12-7)8-3-5(15)9(16)6(4-14)18-8/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1568 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.27418	SlogP: -1.878	Reactive groups: 0

Topological Properties
Globularity: 0.157238	Sterimol/B1: 3.32217	Sterimol/B2: 4.09259	Sterimol/B3: 4.11602
Sterimol/B4: 6.02123	Sterimol/L: 11.556

Surface and Volume Properties
Accessible surface: 425.852	Positive charged surface: 307.024	Negative charged surface: 118.828	Volume: 217.875
Hydrophobic surface: 173.9	Hydrophilic surface: 251.952

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.