MMsINC Database Search


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MMsINC code: MMs00465304

Type: Neutral
Formula: C₁₀H₁₄N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1C=CC(N)=CC1=O

InChI:

InChI=1/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1625 kcal/mol

Physical Properties
Molecular Weight: 242.231 g/mol	logS: 0.09415	SlogP: -2.3761	Reactive groups: 0

Topological Properties
Globularity: 0.121259	Sterimol/B1: 2.56711	Sterimol/B2: 3.05866	Sterimol/B3: 4.83178
Sterimol/B4: 5.07829	Sterimol/L: 12.7358

Surface and Volume Properties
Accessible surface: 429.156	Positive charged surface: 304.64	Negative charged surface: 124.517	Volume: 210
Hydrophobic surface: 204.323	Hydrophilic surface: 224.833

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

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.