MMsINC Database Search


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MMsINC code: MMs02433882

Type: Neutral
Formula: C₁₀H₁₅N₃O₆

SMILES:

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

InChI:

InChI=1/C10H15N3O6/c1-11-4-2-13(10(18)12-8(4)17)9-7(16)6(15)5(3-14)19-9/h2,5-7,9,11,14-16H,3H2,1H3,(H,12,17,18)/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1794 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: 0.29586	SlogP: -2.962	Reactive groups: 0

Topological Properties
Globularity: 0.0871586	Sterimol/B1: 3.09765	Sterimol/B2: 3.23374	Sterimol/B3: 3.77313
Sterimol/B4: 6.34056	Sterimol/L: 12.6183

Surface and Volume Properties
Accessible surface: 457.529	Positive charged surface: 354.101	Negative charged surface: 103.429	Volume: 224.625
Hydrophobic surface: 212.115	Hydrophilic surface: 245.414

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.