MMsINC Database Search


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

MMsINC code: MMs03205216

Type: Neutral
Formula: C₁₂H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2Nc3n(ccn3)C(=O)c2nc1

InChI:

InChI=1/C12H13N5O5/c18-3-5-7(19)8(20)11(22-5)17-4-14-6-9(17)15-12-13-1-2-16(12)10(6)21/h1-2,4-5,7-8,11,18-20H,3H2,(H,13,15)/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8513 kcal/mol

Physical Properties
Molecular Weight: 307.266 g/mol	logS: -1.14188	SlogP: -1.4679	Reactive groups: 0

Topological Properties
Globularity: 0.0454592	Sterimol/B1: 2.58511	Sterimol/B2: 3.05895	Sterimol/B3: 3.62273
Sterimol/B4: 5.60991	Sterimol/L: 14.9816

Surface and Volume Properties
Accessible surface: 494.594	Positive charged surface: 345.753	Negative charged surface: 148.841	Volume: 251.25
Hydrophobic surface: 214.703	Hydrophilic surface: 279.891

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03205217
PUBCHEM-ZINC05117648