MMsINC Database Search


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MMsINC code: MMs02376254

Type: Neutral
Formula: C₁₁H₁₇N₃O₆

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(=O)N(CCN)C1=O

InChI:

InChI=1/C11H17N3O6/c12-2-4-13-7(16)1-3-14(11(13)19)10-9(18)8(17)6(5-15)20-10/h1,3,6,8-10,15,17-18H,2,4-5,12H2/t6-,8+,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0776 kcal/mol

Physical Properties
Molecular Weight: 287.272 g/mol	logS: 0.54298	SlogP: -2.838	Reactive groups: 0

Topological Properties
Globularity: 0.0724435	Sterimol/B1: 2.52081	Sterimol/B2: 3.27994	Sterimol/B3: 3.47317
Sterimol/B4: 8.23559	Sterimol/L: 12.6931

Surface and Volume Properties
Accessible surface: 488.666	Positive charged surface: 355.527	Negative charged surface: 133.139	Volume: 244.625
Hydrophobic surface: 227.779	Hydrophilic surface: 260.887

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

MMs02376255
NCID-ZINC01870713