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MMsINC code: MMs02383980

Type: Ionized
Formula: C₁₂H₁₁N₂O₄-

SMILES:

O=C(NO)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H12N2O4/c15-11(14-18)9(12(16)17)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,18H,5H2,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1798 kcal/mol

Physical Properties
Molecular Weight: 247.23 g/mol	logS: -1.80453	SlogP: -0.41813	Reactive groups: 0

Topological Properties
Globularity: 0.0759069	Sterimol/B1: 2.56885	Sterimol/B2: 3.30077	Sterimol/B3: 3.47078
Sterimol/B4: 6.65998	Sterimol/L: 13.1847

Surface and Volume Properties
Accessible surface: 432.132	Positive charged surface: 216.659	Negative charged surface: 210.746	Volume: 216
Hydrophobic surface: 217.451	Hydrophilic surface: 214.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02383979
NCID-ZINC04362771