MMsINC Database Search


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MMsINC code: MMs00502798

Type: Neutral
Formula: C₁₅H₁₅N₃O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)COc1c(cccc1C)C

InChI:

InChI=1/C15H15N3O5/c1-10-4-3-5-11(2)15(10)22-9-13(19)17-16-8-12-6-7-14(23-12)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.34 kcal/mol

Physical Properties
Molecular Weight: 317.301 g/mol	logS: -4.78897	SlogP: 2.33374	Reactive groups: 0

Topological Properties
Globularity: 0.0553904	Sterimol/B1: 2.24394	Sterimol/B2: 4.42879	Sterimol/B3: 4.47838
Sterimol/B4: 7.25963	Sterimol/L: 19.1575

Surface and Volume Properties
Accessible surface: 584.481	Positive charged surface: 302.6	Negative charged surface: 281.88	Volume: 286.125
Hydrophobic surface: 379.427	Hydrophilic surface: 205.054

Pharmacophoric Properties
Hydrogen bond donors: 1	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.