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MMsINC code: MMs03267052

Type: Neutral
Formula: C₁₂H₂₅N₃O₇

SMILES:

O1C(CN)C(O)C(O)C(O)C1OC1C(O)C(O)C(N)CC1N

InChI:

InChI=1/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.658 kcal/mol

Physical Properties
Molecular Weight: 323.346 g/mol	logS: 1.68262	SlogP: -5.082	Reactive groups: 0

Topological Properties
Globularity: 0.160782	Sterimol/B1: 2.77424	Sterimol/B2: 3.87359	Sterimol/B3: 4.27686
Sterimol/B4: 6.2826	Sterimol/L: 13.5395

Surface and Volume Properties
Accessible surface: 514.733	Positive charged surface: 412.479	Negative charged surface: 102.253	Volume: 280.375
Hydrophobic surface: 174.403	Hydrophilic surface: 340.33

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 10	Acid groups: 0	Basic groups: 0
Chiral centers: 10

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03267053
PUBCHEM-ZINC05426401