MMsINC Database Search


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MMsINC code: MMs02383003

Type: Ionized
Formula: C₇H₃N₂O₆-

SMILES:

O=C([O-])c1cccc([N+](=O)[O-])c1[N+](=O)[O-]

InChI:

InChI=1/C7H4N2O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9483 kcal/mol

Physical Properties
Molecular Weight: 211.109 g/mol	logS: -3.19519	SlogP: -0.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0697689	Sterimol/B1: 2.57239	Sterimol/B2: 2.78637	Sterimol/B3: 2.87176
Sterimol/B4: 6.61787	Sterimol/L: 10.4691

Surface and Volume Properties
Accessible surface: 344.9	Positive charged surface: 83.4631	Negative charged surface: 261.436	Volume: 153.375
Hydrophobic surface: 122.142	Hydrophilic surface: 222.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02383002
NCID-ZINC04202243