MMsINC Database Search


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MMsINC code: MMs02188692

Type: Neutral
Formula: C₉H₁₄N₄O₅

SMILES:

O1C(CN2C=NC(=NC2=O)N)C(O)C(O)C1CO

InChI:

InChI=1/C9H14N4O5/c10-8-11-3-13(9(17)12-8)1-4-6(15)7(16)5(2-14)18-4/h3-7,14-16H,1-2H2,(H2,10,12,17)/t4-,5-,6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.36457 kcal/mol

Physical Properties
Molecular Weight: 258.234 g/mol	logS: -0.35343	SlogP: -2.7535	Reactive groups: 0

Topological Properties
Globularity: 0.0730595	Sterimol/B1: 2.91621	Sterimol/B2: 2.96956	Sterimol/B3: 3.23977
Sterimol/B4: 6.70981	Sterimol/L: 13.1767

Surface and Volume Properties
Accessible surface: 441.166	Positive charged surface: 329.723	Negative charged surface: 111.444	Volume: 216.125
Hydrophobic surface: 131.453	Hydrophilic surface: 309.713

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

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Ions/Tautomers related molecules: no related molecules available.