MMsINC Database Search


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MMsINC code: MMs03075874

Type: Neutral
Formula: C₆H₈N₂O₅

SMILES:

O=C1NC(CC(N1)C(O)=O)C(O)=O

InChI:

InChI=1/C6H8N2O5/c9-4(10)2-1-3(5(11)12)8-6(13)7-2/h2-3H,1H2,(H,9,10)(H,11,12)(H2,7,8,13)/t2-,3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.98669 kcal/mol

Physical Properties
Molecular Weight: 188.139 g/mol	logS: 0.05338	SlogP: -1.4043	Reactive groups: 0

Topological Properties
Globularity: 0.208665	Sterimol/B1: 2.35966	Sterimol/B2: 3.51969	Sterimol/B3: 4.21993
Sterimol/B4: 5.36389	Sterimol/L: 9.20131

Surface and Volume Properties
Accessible surface: 342.516	Positive charged surface: 203.288	Negative charged surface: 139.228	Volume: 145.5
Hydrophobic surface: 63.6072	Hydrophilic surface: 278.9088

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03075875
PUBCHEM-ZINC03780484