MMsINC Database Search


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MMsINC code: MMs00434270

Type: Neutral
Formula: C₁₀H₈N₂O₆

SMILES:

Oc1ccc(NC(=O)\C=C/C(O)=O)cc1[N+](=O)[O-]

InChI:

InChI=1/C10H8N2O6/c13-8-2-1-6(5-7(8)12(17)18)11-9(14)3-4-10(15)16/h1-5,13H,(H,11,14)(H,15,16)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5088 kcal/mol

Physical Properties
Molecular Weight: 252.182 g/mol	logS: -2.51691	SlogP: 0.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0851234	Sterimol/B1: 2.62052	Sterimol/B2: 3.10479	Sterimol/B3: 4.21051
Sterimol/B4: 5.28154	Sterimol/L: 13.7597

Surface and Volume Properties
Accessible surface: 433.189	Positive charged surface: 211.944	Negative charged surface: 221.245	Volume: 201.875
Hydrophobic surface: 188.677	Hydrophilic surface: 244.512

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00434271
ASINEX-ZINC05006773