MMsINC Database Search


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MMsINC code: MMs02398701

Type: Ionized
Formula: C₁₀H₉N₂O₅-

SMILES:

O=C([O-])c1cc(NC(=O)C)c(cc1[N+](=O)[O-])C

InChI:

InChI=1/C10H10N2O5/c1-5-3-9(12(16)17)7(10(14)15)4-8(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0767 kcal/mol

Physical Properties
Molecular Weight: 237.191 g/mol	logS: -2.77488	SlogP: 0.22512	Reactive groups: 0

Topological Properties
Globularity: 0.0315534	Sterimol/B1: 2.35085	Sterimol/B2: 2.6764	Sterimol/B3: 2.94442
Sterimol/B4: 7.76312	Sterimol/L: 12.4257

Surface and Volume Properties
Accessible surface: 421.232	Positive charged surface: 176.438	Negative charged surface: 244.794	Volume: 198.625
Hydrophobic surface: 222.942	Hydrophilic surface: 198.29

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

MMs02398700
NCID-ZINC04726919