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MMsINC code: MMs00784816

Type: Neutral
Formula: C₁₃H₁₃N₃O₆

SMILES:

O=C1N(CCNc2ccc(cc2[N+](=O)[O-])C(O)=O)C(=O)CC1

InChI:

InChI=1/C13H13N3O6/c17-11-3-4-12(18)15(11)6-5-14-9-2-1-8(13(19)20)7-10(9)16(21)22/h1-2,7,14H,3-6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8975 kcal/mol

Physical Properties
Molecular Weight: 307.262 g/mol	logS: -2.30754	SlogP: 0.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0454964	Sterimol/B1: 2.94284	Sterimol/B2: 3.97593	Sterimol/B3: 4.00621
Sterimol/B4: 6.74453	Sterimol/L: 15.6881

Surface and Volume Properties
Accessible surface: 517.548	Positive charged surface: 272.394	Negative charged surface: 245.154	Volume: 255
Hydrophobic surface: 253.583	Hydrophilic surface: 263.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00784817
CHEMBRIDGE-ZINC04755314