MMsINC Database Search


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MMsINC code: MMs00971352

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

o1nc(C(=O)NCCc2ccccc2)c([N+](=O)[O-])c1C

InChI:

InChI=1/C13H13N3O4/c1-9-12(16(18)19)11(15-20-9)13(17)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.063 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -3.26327	SlogP: 1.86369	Reactive groups: 0

Topological Properties
Globularity: 0.0506067	Sterimol/B1: 3.13866	Sterimol/B2: 3.61839	Sterimol/B3: 3.6188
Sterimol/B4: 4.66936	Sterimol/L: 16.8668

Surface and Volume Properties
Accessible surface: 509.613	Positive charged surface: 251.798	Negative charged surface: 257.815	Volume: 245.375
Hydrophobic surface: 359.578	Hydrophilic surface: 150.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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.