MMsINC Database Search


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MMsINC code: MMs03525380

Type: Neutral
Formula: C₆H₁₂N₂O₅

SMILES:

O1C(C(O)=O)C(O)C(N)C(N)C1O

InChI:

InChI=1/C6H12N2O5/c7-1-2(8)6(12)13-4(3(1)9)5(10)11/h1-4,6,9,12H,7-8H2,(H,10,11)/t1-,2-,3+,4+,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6003 kcal/mol

Physical Properties
Molecular Weight: 192.171 g/mol	logS: 1.26377	SlogP: -3.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0943905	Sterimol/B1: 2.64962	Sterimol/B2: 3.09095	Sterimol/B3: 3.35285
Sterimol/B4: 5.75492	Sterimol/L: 10.7896

Surface and Volume Properties
Accessible surface: 355.086	Positive charged surface: 250.406	Negative charged surface: 104.68	Volume: 158.875
Hydrophobic surface: 72.1825	Hydrophilic surface: 282.9035

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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.