MMsINC Database Search


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MMsINC code: MMs01945023

Type: Neutral
Formula: C₁₅H₁₁N₃O₄

SMILES:

o1cccc1C1=NN(Cc2ccc([N+](=O)[O-])cc2)C(=O)C=C1

InChI:

InChI=1/C15H11N3O4/c19-15-8-7-13(14-2-1-9-22-14)16-17(15)10-11-3-5-12(6-4-11)18(20)21/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.129 kcal/mol

Physical Properties
Molecular Weight: 297.27 g/mol	logS: -4.92742	SlogP: 2.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0993937	Sterimol/B1: 2.67675	Sterimol/B2: 3.73651	Sterimol/B3: 3.84325
Sterimol/B4: 7.32603	Sterimol/L: 15.2413

Surface and Volume Properties
Accessible surface: 507.283	Positive charged surface: 227.597	Negative charged surface: 279.685	Volume: 261
Hydrophobic surface: 365.9	Hydrophilic surface: 141.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.