MMsINC Database Search


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MMsINC code: MMs02992230

Type: Neutral
Formula: C₁₃H₉N₃O₅

SMILES:

OC(=O)c1ccccc1C(=O)Nc1cc([N+](=O)[O-])cnc1

InChI:

InChI=1/C13H9N3O5/c17-12(10-3-1-2-4-11(10)13(18)19)15-8-5-9(16(20)21)7-14-6-8/h1-7H,(H,15,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7645 kcal/mol

Physical Properties
Molecular Weight: 287.231 g/mol	logS: -2.85636	SlogP: 1.9403	Reactive groups: 0

Topological Properties
Globularity: 0.114361	Sterimol/B1: 2.50926	Sterimol/B2: 4.29904	Sterimol/B3: 4.68035
Sterimol/B4: 7.24191	Sterimol/L: 14.6519

Surface and Volume Properties
Accessible surface: 474.435	Positive charged surface: 259.569	Negative charged surface: 214.866	Volume: 239.625
Hydrophobic surface: 263.93	Hydrophilic surface: 210.505

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02992231
PUBCHEM-ZINC03091389