MMsINC Database Search


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MMsINC code: MMs02313617

Type: Ionized
Formula: C₈H₄NO₅-

SMILES:

O=C(C(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C8H5NO5/c10-7(8(11)12)5-2-1-3-6(4-5)9(13)14/h1-4H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9202 kcal/mol

Physical Properties
Molecular Weight: 194.122 g/mol	logS: -2.73631	SlogP: -0.4726	Reactive groups: 0

Topological Properties
Globularity: 0.021486	Sterimol/B1: 2.41391	Sterimol/B2: 2.46901	Sterimol/B3: 2.85085
Sterimol/B4: 6.47643	Sterimol/L: 11.1337

Surface and Volume Properties
Accessible surface: 349.891	Positive charged surface: 110.671	Negative charged surface: 239.22	Volume: 152.875
Hydrophobic surface: 138.236	Hydrophilic surface: 211.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02313616
NCID-ZINC01679014