MMsINC Database Search


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

MMsINC code: MMs02519799

Type: Neutral
Formula: C₉H₁₄N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1N1N=CC(=NC1=O)NC

InChI:

InChI=1/C9H14N4O5/c1-10-5-2-11-13(9(17)12-5)8-7(16)6(15)4(3-14)18-8/h2,4,6-8,14-16H,3H2,1H3,(H,10,12,17)/t4-,6+,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.6 kcal/mol

Physical Properties
Molecular Weight: 258.234 g/mol	logS: 0.06691	SlogP: -2.5353	Reactive groups: 0

Topological Properties
Globularity: 0.105512	Sterimol/B1: 3.3345	Sterimol/B2: 3.74088	Sterimol/B3: 3.98991
Sterimol/B4: 4.75727	Sterimol/L: 14.2355

Surface and Volume Properties
Accessible surface: 458.243	Positive charged surface: 372.691	Negative charged surface: 85.5515	Volume: 215.5
Hydrophobic surface: 214.666	Hydrophilic surface: 243.577

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.