MMsINC Database Search


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MMsINC code: MMs02417493

Type: Neutral
Formula: C₁₀H₈N₂O₄

SMILES:

O=C1NC(=O)NC1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C10H8N2O4/c13-8-7(11-10(16)12-8)5-1-3-6(4-2-5)9(14)15/h1-4,7H,(H,14,15)(H2,11,12,13,16)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2721 kcal/mol

Physical Properties
Molecular Weight: 220.184 g/mol	logS: -1.87778	SlogP: 0.3608	Reactive groups: 0

Topological Properties
Globularity: 0.0828988	Sterimol/B1: 2.49021	Sterimol/B2: 3.07754	Sterimol/B3: 3.97984
Sterimol/B4: 5.16584	Sterimol/L: 12.3705

Surface and Volume Properties
Accessible surface: 387.585	Positive charged surface: 208.002	Negative charged surface: 179.583	Volume: 183.625
Hydrophobic surface: 137.542	Hydrophilic surface: 250.043

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02417494
NCID-ZINC04945758