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MMsINC code: MMs00149289

Type: Ionized
Formula: C₁₇H₉N₂O₇-

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3)C(=O)[O-])C1=O)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C17H10N2O7/c20-15(18-11-3-1-2-9(6-11)16(21)22)13-8-10-7-12(19(24)25)4-5-14(10)26-17(13)23/h1-8H,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6983 kcal/mol

Physical Properties
Molecular Weight: 353.266 g/mol	logS: -5.7971	SlogP: 0.8994	Reactive groups: 0

Topological Properties
Globularity: 1.78918e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10139	Sterimol/B3: 2.72936
Sterimol/B4: 6.61796	Sterimol/L: 18.4277

Surface and Volume Properties
Accessible surface: 557.973	Positive charged surface: 224.563	Negative charged surface: 333.41	Volume: 287.125
Hydrophobic surface: 295.728	Hydrophilic surface: 262.245

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00149288
ASINEX-ZINC00704975