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MMsINC code: MMs03425347

Type: Neutral
Formula: C₁₄H₁₅N₃O₆

SMILES:

O(CC)c1ccc(cc1)C(C[N+](=O)[O-])C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C14H15N3O6/c1-2-23-9-5-3-8(4-6-9)10(7-17(21)22)11-12(18)15-14(20)16-13(11)19/h3-6,10-11H,2,7H2,1H3,(H2,15,16,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6136 kcal/mol

Physical Properties
Molecular Weight: 321.289 g/mol	logS: -3.1265	SlogP: 0.4278	Reactive groups: 1

Topological Properties
Globularity: 0.0976489	Sterimol/B1: 3.02739	Sterimol/B2: 4.09519	Sterimol/B3: 4.36101
Sterimol/B4: 6.51977	Sterimol/L: 15.0291

Surface and Volume Properties
Accessible surface: 507.423	Positive charged surface: 290.5	Negative charged surface: 216.923	Volume: 270.875
Hydrophobic surface: 238.535	Hydrophilic surface: 268.888

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.