MMsINC Database Search


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MMsINC code: MMs00615272

Type: Neutral
Formula: C₁₂H₁₃N₃O₅

SMILES:

O1CCN(CCNC(=O)c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C12H13N3O5/c16-11(9-1-3-10(4-2-9)15(18)19)13-5-6-14-7-8-20-12(14)17/h1-4H,5-8H2,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6094 kcal/mol

Physical Properties
Molecular Weight: 279.252 g/mol	logS: -2.61348	SlogP: 0.7768	Reactive groups: 0

Topological Properties
Globularity: 0.0331394	Sterimol/B1: 2.53331	Sterimol/B2: 3.08185	Sterimol/B3: 4.16129
Sterimol/B4: 5.22725	Sterimol/L: 17.3368

Surface and Volume Properties
Accessible surface: 494.149	Positive charged surface: 278.887	Negative charged surface: 215.262	Volume: 241.875
Hydrophobic surface: 305.949	Hydrophilic surface: 188.2

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.