MMsINC Database Search


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MMsINC code: MMs02276152

Type: Ionized
Formula: C₉H₇N₂O₅-

SMILES:

Oc1cc(NC(=O)\C=N\O)ccc1C(=O)[O-]

InChI:

InChI=1/C9H8N2O5/c12-7-3-5(11-8(13)4-10-16)1-2-6(7)9(14)15/h1-4,12,16H,(H,11,13)(H,14,15)/p-1/b10-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3098 kcal/mol

Physical Properties
Molecular Weight: 223.164 g/mol	logS: -1.30264	SlogP: -0.8458	Reactive groups: 0

Topological Properties
Globularity: 5.25946e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09826	Sterimol/B3: 2.64913
Sterimol/B4: 5.32946	Sterimol/L: 13.9291

Surface and Volume Properties
Accessible surface: 394.238	Positive charged surface: 192.956	Negative charged surface: 201.281	Volume: 181.75
Hydrophobic surface: 134.632	Hydrophilic surface: 259.606

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs02276151
NCID-ZINC01631087