MMsINC Database Search


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MMsINC code: MMs00694652

Type: Neutral
Formula: C₁₄H₉N₃O₇

SMILES:

OC(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C14H9N3O7/c18-13(15-12-4-2-1-3-11(12)14(19)20)8-5-9(16(21)22)7-10(6-8)17(23)24/h1-7H,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6092 kcal/mol

Physical Properties
Molecular Weight: 331.24 g/mol	logS: -4.90473	SlogP: 2.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0249662	Sterimol/B1: 2.6449	Sterimol/B2: 2.88033	Sterimol/B3: 3.87478
Sterimol/B4: 6.30912	Sterimol/L: 15.2759

Surface and Volume Properties
Accessible surface: 508.543	Positive charged surface: 199.924	Negative charged surface: 308.618	Volume: 261.25
Hydrophobic surface: 234.202	Hydrophilic surface: 274.341

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

MMs00694653
CHEMBRIDGE-ZINC01556949