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MMsINC code: MMs02442776

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)=64.907 kcal/mol

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

Topological Properties
Globularity: 0.0603999	Sterimol/B1: 2.53922	Sterimol/B2: 3.00918	Sterimol/B3: 3.62707
Sterimol/B4: 7.16193	Sterimol/L: 14.3394

Surface and Volume Properties
Accessible surface: 479.501	Positive charged surface: 338.277	Negative charged surface: 141.224	Volume: 244.625
Hydrophobic surface: 212.543	Hydrophilic surface: 266.958

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

MMs02442777
NCID-ZINC05119265