MMsINC Database Search


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MMsINC code: MMs00714764

Type: Neutral
Formula: C₁₁H₁₀N₂O₅

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)\C=C\C(O)=O

InChI:

InChI=1/C11H10N2O5/c14-8-3-1-7(2-4-8)11(18)13-12-9(15)5-6-10(16)17/h1-6,14H,(H,12,15)(H,13,18)(H,16,17)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1125 kcal/mol

Physical Properties
Molecular Weight: 250.21 g/mol	logS: -1.95521	SlogP: -0.206	Reactive groups: 0

Topological Properties
Globularity: 0.00127564	Sterimol/B1: 2.15504	Sterimol/B2: 2.16406	Sterimol/B3: 2.57978
Sterimol/B4: 5.29358	Sterimol/L: 17.454

Surface and Volume Properties
Accessible surface: 461.653	Positive charged surface: 234.674	Negative charged surface: 226.979	Volume: 215.5
Hydrophobic surface: 207.922	Hydrophilic surface: 253.731

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

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

MMs00714765
CHEMBRIDGE-ZINC02744424