MMsINC Database Search


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MMsINC code: MMs03020341

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(O)(Cc1ccc(cc1)C(N)=N)C(O)=O

InChI:

InChI=1/C10H12N2O4/c11-8(12)7-3-1-6(2-4-7)5-10(15,16)9(13)14/h1-4,15-16H,5H2,(H3,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8206 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.51951	SlogP: -0.72136	Reactive groups: 0

Topological Properties
Globularity: 0.0455639	Sterimol/B1: 2.38473	Sterimol/B2: 2.45207	Sterimol/B3: 3.58597
Sterimol/B4: 4.82407	Sterimol/L: 13.6745

Surface and Volume Properties
Accessible surface: 405.704	Positive charged surface: 227.879	Negative charged surface: 177.825	Volume: 199.5
Hydrophobic surface: 139.053	Hydrophilic surface: 266.651

Pharmacophoric Properties
Hydrogen bond donors: 6	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: no related molecules available.