MMsINC Database Search


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MMsINC code: MMs02227358

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

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

InChI:

InChI=1/C9H13N3O6/c1-3-5(14)6(15)7(16)8(18-3)12-9(17)11-4(13)2-10-12/h2-3,5-8,14-16H,1H3,(H,11,13,17)/t3-,5+,6+,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1506 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: -0.16553	SlogP: -2.6485	Reactive groups: 0

Topological Properties
Globularity: 0.179379	Sterimol/B1: 2.44305	Sterimol/B2: 3.18402	Sterimol/B3: 4.42898
Sterimol/B4: 6.56296	Sterimol/L: 12.2556

Surface and Volume Properties
Accessible surface: 432.661	Positive charged surface: 304.379	Negative charged surface: 128.281	Volume: 210.125
Hydrophobic surface: 144.261	Hydrophilic surface: 288.4

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.