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MMsINC code: MMs03687064

Type: Neutral
Formula: C₁₂H₂₅N₃O₇

SMILES:

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

InChI:

InChI=1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/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)=136.588 kcal/mol

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

Topological Properties
Globularity: 0.147369	Sterimol/B1: 2.59643	Sterimol/B2: 4.63181	Sterimol/B3: 4.8254
Sterimol/B4: 5.00252	Sterimol/L: 13.9794

Surface and Volume Properties
Accessible surface: 529.188	Positive charged surface: 441.006	Negative charged surface: 88.1823	Volume: 284
Hydrophobic surface: 191.739	Hydrophilic surface: 337.449

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

MMs03687065
PUBCHEM-ZINC06361566