MMsINC Database Search


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MMsINC code: MMs02344564

Type: Ionized
Formula: C₁₀H₇N₂O₄-

SMILES:

O=C([O-])Cc1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

InChI=1/C10H8N2O4/c13-9(14)5-7-4-6-2-1-3-8(12(15)16)10(6)11-7/h1-4,11H,5H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8597 kcal/mol

Physical Properties
Molecular Weight: 219.176 g/mol	logS: -2.90925	SlogP: 0.36847	Reactive groups: 0

Topological Properties
Globularity: 0.0229383	Sterimol/B1: 2.79642	Sterimol/B2: 2.8849	Sterimol/B3: 3.33241
Sterimol/B4: 5.92703	Sterimol/L: 11.9137

Surface and Volume Properties
Accessible surface: 387.82	Positive charged surface: 155.254	Negative charged surface: 226.821	Volume: 184.125
Hydrophobic surface: 221.717	Hydrophilic surface: 166.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs02344563
NCID-ZINC01719410