MMsINC Database Search


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MMsINC code: MMs00480102

Type: Ionized
Formula: C₉H₆NO₄-

SMILES:

O=C(CC(=O)C(=O)[O-])c1cccnc1

InChI:

InChI=1/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-3,5H,4H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.778 kcal/mol

Physical Properties
Molecular Weight: 192.15 g/mol	logS: -0.90121	SlogP: -1.0266	Reactive groups: 0

Topological Properties
Globularity: 0.0791585	Sterimol/B1: 3.12811	Sterimol/B2: 3.20293	Sterimol/B3: 3.72653
Sterimol/B4: 4.15485	Sterimol/L: 11.5529

Surface and Volume Properties
Accessible surface: 359.221	Positive charged surface: 178.417	Negative charged surface: 180.804	Volume: 163.875
Hydrophobic surface: 179.904	Hydrophilic surface: 179.317

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00480097
AURORAFEINCHEMIE-ZINC06732106