MMsINC Database Search


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MMsINC code: MMs00540708

Type: Tautomer
Formula: C₁₀H₁₀N₂O₄

SMILES:

O=C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C10H10N2O4/c1-7(13)6-10(14)11-8-2-4-9(5-3-8)12(15)16/h2-5H,6H2,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7872 kcal/mol

Physical Properties
Molecular Weight: 222.2 g/mol	logS: -2.59783	SlogP: 1.5124	Reactive groups: 1

Topological Properties
Globularity: 0.0211358	Sterimol/B1: 2.1452	Sterimol/B2: 2.9705	Sterimol/B3: 3.33516
Sterimol/B4: 4.35157	Sterimol/L: 14.8394

Surface and Volume Properties
Accessible surface: 423.847	Positive charged surface: 214.931	Negative charged surface: 208.915	Volume: 194.5
Hydrophobic surface: 267.437	Hydrophilic surface: 156.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00540706
CHEMBLOCK-ZINC03885163