MMsINC Database Search


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MMsINC code: MMs00348727

Type: Neutral
Formula: C₉H₁₃N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=C(N)C(=O)NC1=O

InChI:

InChI=1/C9H13N3O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2,10H2,(H,11,16,17)/t4-,5+,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9733 kcal/mol

Physical Properties
Molecular Weight: 259.218 g/mol	logS: 0.37144	SlogP: -3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.105766	Sterimol/B1: 3.19344	Sterimol/B2: 3.56299	Sterimol/B3: 3.62338
Sterimol/B4: 5.14936	Sterimol/L: 12.3955

Surface and Volume Properties
Accessible surface: 425.417	Positive charged surface: 303.843	Negative charged surface: 121.574	Volume: 209
Hydrophobic surface: 132.979	Hydrophilic surface: 292.438

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.