MMsINC Database Search


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MMsINC code: MMs02327443

Type: Ionized
Formula: C₁₀H₅N₂O₅-

SMILES:

O=C(C(=O)[O-])c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C10H6N2O5/c13-9(10(14)15)7-4-11-8-2-1-5(12(16)17)3-6(7)8/h1-4,11H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4968 kcal/mol

Physical Properties
Molecular Weight: 233.159 g/mol	logS: -3.02621	SlogP: 0.0087	Reactive groups: 0

Topological Properties
Globularity: 0.00890211	Sterimol/B1: 2.57188	Sterimol/B2: 2.69036	Sterimol/B3: 3.70553
Sterimol/B4: 5.37606	Sterimol/L: 12.6903

Surface and Volume Properties
Accessible surface: 392.57	Positive charged surface: 131.707	Negative charged surface: 255.302	Volume: 184.375
Hydrophobic surface: 139.619	Hydrophilic surface: 252.951

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:

MMs02327442
NCID-ZINC01696721