MMsINC Database Search


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MMsINC code: MMs02297185

Type: Neutral
Formula: C₁₅H₁₂N₄O₅

SMILES:

OC(=O)c1ccc(NC(=O)N\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H12N4O5/c20-14(21)11-3-5-12(6-4-11)17-15(22)18-16-9-10-1-7-13(8-2-10)19(23)24/h1-9H,(H,20,21)(H2,17,18,22)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0383 kcal/mol

Physical Properties
Molecular Weight: 328.284 g/mol	logS: -4.19496	SlogP: 2.4486	Reactive groups: 0

Topological Properties
Globularity: 0.011512	Sterimol/B1: 2.72288	Sterimol/B2: 2.7799	Sterimol/B3: 3.34371
Sterimol/B4: 6.25371	Sterimol/L: 19.5267

Surface and Volume Properties
Accessible surface: 563.219	Positive charged surface: 281.831	Negative charged surface: 281.388	Volume: 280.375
Hydrophobic surface: 288.814	Hydrophilic surface: 274.405

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

MMs02297186
NCID-ZINC01659598