MMsINC Database Search


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MMsINC code: MMs00694655

Type: Neutral
Formula: C₁₄H₉N₃O₇

SMILES:

OC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1

InChI:

InChI=1/C14H9N3O7/c18-13(15-10-3-1-8(2-4-10)14(19)20)9-5-11(16(21)22)7-12(6-9)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)=95.8107 kcal/mol

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

Topological Properties
Globularity: 0.0136733	Sterimol/B1: 2.097	Sterimol/B2: 3.23703	Sterimol/B3: 4.04917
Sterimol/B4: 6.45584	Sterimol/L: 17.179

Surface and Volume Properties
Accessible surface: 524.732	Positive charged surface: 200.59	Negative charged surface: 324.142	Volume: 261.125
Hydrophobic surface: 227.735	Hydrophilic surface: 296.997

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

MMs00694656
CHEMBRIDGE-ZINC01561694