MMsINC Database Search


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MMsINC code: MMs03400577

Type: Neutral
Formula: C₁₂H₂₃N₃O₇

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)N(N=O)C)C1OCCCC

InChI:

InChI=1/C12H23N3O7/c1-3-4-5-21-11-8(13-12(19)15(2)14-20)10(18)9(17)7(6-16)22-11/h7-11,16-18H,3-6H2,1-2H3,(H,13,19)/t7-,8-,9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9816 kcal/mol

Physical Properties
Molecular Weight: 321.33 g/mol	logS: -0.78911	SlogP: -1.0665	Reactive groups: 0

Topological Properties
Globularity: 0.0711546	Sterimol/B1: 2.93116	Sterimol/B2: 3.08718	Sterimol/B3: 3.53572
Sterimol/B4: 9.75525	Sterimol/L: 13.655

Surface and Volume Properties
Accessible surface: 566.964	Positive charged surface: 408.845	Negative charged surface: 158.12	Volume: 287
Hydrophobic surface: 377.467	Hydrophilic surface: 189.497

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.