MMsINC Database Search


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MMsINC code: MMs00480101

Type: Ionized
Formula: C₉H₆NO₄-

SMILES:

O=C(\C=C(/O)\C(=O)[O-])c1cccnc1

InChI:

InChI=1/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,12H,(H,13,14)/p-1/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4028 kcal/mol

Physical Properties
Molecular Weight: 192.15 g/mol	logS: -0.86784	SlogP: -0.5439	Reactive groups: 1

Topological Properties
Globularity: 0.0293251	Sterimol/B1: 2.64017	Sterimol/B2: 2.70893	Sterimol/B3: 3.36593
Sterimol/B4: 4.08242	Sterimol/L: 12.7253

Surface and Volume Properties
Accessible surface: 364.896	Positive charged surface: 183.108	Negative charged surface: 181.788	Volume: 166.625
Hydrophobic surface: 186.296	Hydrophilic surface: 178.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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