MMsINC Database Search


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MMsINC code: MMs02412541

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

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

InChI:

InChI=1/C11H17N3O6/c1-13(2)5-3-14(11(19)12-9(5)18)10-8(17)7(16)6(4-15)20-10/h3,6-8,10,15-17H,4H2,1-2H3,(H,12,18,19)/t6-,7+,8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8255 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: 0.16491	SlogP: -2.6198	Reactive groups: 0

Topological Properties
Globularity: 0.112316	Sterimol/B1: 2.45931	Sterimol/B2: 3.42244	Sterimol/B3: 4.60217
Sterimol/B4: 6.82855	Sterimol/L: 12.2386

Surface and Volume Properties
Accessible surface: 490.629	Positive charged surface: 380.678	Negative charged surface: 109.951	Volume: 246.625
Hydrophobic surface: 253.583	Hydrophilic surface: 237.046

Pharmacophoric Properties
Hydrogen bond donors: 4	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.