MMsINC Database Search


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MMsINC code: MMs02082421

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

O(CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C11H13N3O5/c1-19-7-6-12-10(15)11(16)13-8-2-4-9(5-3-8)14(17)18/h2-5H,6-7H2,1H3,(H,12,15)(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8932 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -2.69241	SlogP: 0.2959	Reactive groups: 0

Topological Properties
Globularity: 0.0318256	Sterimol/B1: 2.42149	Sterimol/B2: 2.48593	Sterimol/B3: 3.71606
Sterimol/B4: 5.87103	Sterimol/L: 17.1736

Surface and Volume Properties
Accessible surface: 504.782	Positive charged surface: 306.612	Negative charged surface: 198.17	Volume: 232.875
Hydrophobic surface: 319.101	Hydrophilic surface: 185.681

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.