MMsINC Database Search


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MMsINC code: MMs01648286

Type: Neutral
Formula: C₁₅H₁₁N₅O₄

SMILES:

o1c(nnc1NC(=O)Nc1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C15H11N5O4/c21-14(16-11-6-8-12(9-7-11)20(22)23)17-15-19-18-13(24-15)10-4-2-1-3-5-10/h1-9H,(H2,16,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6331 kcal/mol

Physical Properties
Molecular Weight: 325.284 g/mol	logS: -6.61105	SlogP: 3.2888	Reactive groups: 0

Topological Properties
Globularity: 0.00689185	Sterimol/B1: 2.48545	Sterimol/B2: 2.84782	Sterimol/B3: 3.92022
Sterimol/B4: 4.08469	Sterimol/L: 20.1442

Surface and Volume Properties
Accessible surface: 557.858	Positive charged surface: 265.576	Negative charged surface: 292.281	Volume: 276.125
Hydrophobic surface: 335.934	Hydrophilic surface: 221.924

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