MMsINC Database Search


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MMsINC code: MMs00286861

Type: Neutral
Formula: C₁₅H₁₁N₃O₅

SMILES:

O=C(N1CCc2c1cccc2)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H11N3O5/c19-15(16-8-7-10-3-1-2-4-13(10)16)12-6-5-11(17(20)21)9-14(12)18(22)23/h1-6,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.042 kcal/mol

Physical Properties
Molecular Weight: 313.269 g/mol	logS: -5.01321	SlogP: 2.70587	Reactive groups: 0

Topological Properties
Globularity: 0.0704503	Sterimol/B1: 2.9549	Sterimol/B2: 3.72862	Sterimol/B3: 4.56807
Sterimol/B4: 4.6247	Sterimol/L: 15.7797

Surface and Volume Properties
Accessible surface: 492.571	Positive charged surface: 218.428	Negative charged surface: 274.143	Volume: 260.625
Hydrophobic surface: 326.619	Hydrophilic surface: 165.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.