MMsINC Database Search


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

MMsINC code: MMs01088476

Type: Neutral
Formula: C₁₁H₁₅N₃O₅

SMILES:

O1C(CO)C(O)C(O)C1NNC(=O)c1cccnc1

InChI:

InChI=1/C11H15N3O5/c15-5-7-8(16)9(17)11(19-7)14-13-10(18)6-2-1-3-12-4-6/h1-4,7-9,11,14-17H,5H2,(H,13,18)/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.31 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: 0.46525	SlogP: -2.245	Reactive groups: 0

Topological Properties
Globularity: 0.119978	Sterimol/B1: 3.60689	Sterimol/B2: 3.95135	Sterimol/B3: 4.08756
Sterimol/B4: 5.04247	Sterimol/L: 13.1988

Surface and Volume Properties
Accessible surface: 474.878	Positive charged surface: 333.754	Negative charged surface: 141.125	Volume: 232
Hydrophobic surface: 249.393	Hydrophilic surface: 225.485

Pharmacophoric Properties
Hydrogen bond donors: 5	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.