MMsINC Database Search


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MMsINC code: MMs00019519

Type: Ionized
Formula: C₇H₅N₂O₄-

SMILES:

O=C([O-])c1cc(N)cc([N+](=O)[O-])c1

InChI:

InChI=1/C7H6N2O4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5574 kcal/mol

Physical Properties
Molecular Weight: 181.127 g/mol	logS: -2.12584	SlogP: -0.4595	Reactive groups: 0

Topological Properties
Globularity: 6.2497e-08	Sterimol/B1: 2.09714	Sterimol/B2: 2.09779	Sterimol/B3: 3.66227
Sterimol/B4: 6.17077	Sterimol/L: 10.3481

Surface and Volume Properties
Accessible surface: 335.732	Positive charged surface: 130.788	Negative charged surface: 204.944	Volume: 145.875
Hydrophobic surface: 101.297	Hydrophilic surface: 234.435

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

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Parent related molecule:

MMs00019518
ALFAAESAR-ZINC00084947