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MMsINC code: MMs00933283

Type: Neutral
Formula: C₁₁H₁₀N₂O₄

SMILES:

O1N=[N+](C(Cc2ccccc2)C(O)=O)[CH-]C1=O

InChI:

InChI=1/C11H10N2O4/c14-10-7-13(12-17-10)9(11(15)16)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3099 kcal/mol

Physical Properties
Molecular Weight: 234.211 g/mol	logS: -2.29547	SlogP: 0.78056	Reactive groups: 0

Topological Properties
Globularity: 0.166901	Sterimol/B1: 2.51397	Sterimol/B2: 4.08968	Sterimol/B3: 4.41893
Sterimol/B4: 5.76138	Sterimol/L: 11.4676

Surface and Volume Properties
Accessible surface: 419.097	Positive charged surface: 203.384	Negative charged surface: 215.712	Volume: 204.375
Hydrophobic surface: 245.922	Hydrophilic surface: 173.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00933284
CHEMDIV-ZINC04303454