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PUBCHEM-ZINC06092719

MMsINC code: MMs03538875

Type: Ionized
Formula: C₇H₄NO₃-

SMILES:

O=C([O-])c1ccc(N=O)cc1

InChI:

InChI=1/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.113 g/mol	logS: -2.07167	SlogP: 0.448	Reactive groups: 0

Topological Properties
Globularity: 0.0026942	Sterimol/B1: 2.10285	Sterimol/B2: 2.19429	Sterimol/B3: 2.60308
Sterimol/B4: 4.87666	Sterimol/L: 10.5802

Surface and Volume Properties
Accessible surface: 305.462	Positive charged surface: 101.544	Negative charged surface: 203.918	Volume: 127.75
Hydrophobic surface: 208.69	Hydrophilic surface: 96.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03538874
PUBCHEM-ZINC06092719