MMsINC Database Search


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

MMsINC code: MMs02403140

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

O1C(O)C(CC(n2c3N=CNC(=O)c3nc2)C1O)CO

InChI:

InChI=1/C11H14N4O5/c16-2-5-1-6(11(19)20-10(5)18)15-4-14-7-8(15)12-3-13-9(7)17/h3-6,10-11,16,18-19H,1-2H2,(H,12,13,17)/t5-,6+,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0857 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -0.77356	SlogP: -1.4115	Reactive groups: 0

Topological Properties
Globularity: 0.137537	Sterimol/B1: 2.30287	Sterimol/B2: 4.10631	Sterimol/B3: 4.52451
Sterimol/B4: 4.86686	Sterimol/L: 12.6169

Surface and Volume Properties
Accessible surface: 450.744	Positive charged surface: 327.905	Negative charged surface: 122.839	Volume: 232.5
Hydrophobic surface: 179.673	Hydrophilic surface: 271.071

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: no related molecules available.