MMsINC Database Search


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MMsINC code: MMs00845284

Type: Neutral
Formula: C₁₀H₁₀N₂O₄

SMILES:

OC(=O)c1ccc(N/C(/O)=C/C(=O)N)cc1

InChI:

InChI=1/C10H10N2O4/c11-8(13)5-9(14)12-7-3-1-6(2-4-7)10(15)16/h1-5,12,14H,(H2,11,13)(H,15,16)/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.395 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -1.66516	SlogP: 0.6814	Reactive groups: 1

Topological Properties
Globularity: 0.0238778	Sterimol/B1: 2.19927	Sterimol/B2: 2.49595	Sterimol/B3: 3.48885
Sterimol/B4: 5.09493	Sterimol/L: 15.1714

Surface and Volume Properties
Accessible surface: 420.158	Positive charged surface: 251.321	Negative charged surface: 168.837	Volume: 194.75
Hydrophobic surface: 176.226	Hydrophilic surface: 243.932

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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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