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MMsINC code: MMs00356146

Type: Neutral
Formula: C₁₅H₁₅N₃O₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCC=C)=O

InChI:

InChI=1/C15H15N3O6/c1-3-6-24-14(20)12-8(2)16-15(21)17-13(12)9-4-5-11(19)10(7-9)18(22)23/h3-5,7,13,19H,1,6H2,2H3,(H2,16,17,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.417 kcal/mol

Physical Properties
Molecular Weight: 333.3 g/mol	logS: -3.44207	SlogP: 1.753	Reactive groups: 0

Topological Properties
Globularity: 0.163265	Sterimol/B1: 2.5217	Sterimol/B2: 3.21756	Sterimol/B3: 4.61774
Sterimol/B4: 7.0087	Sterimol/L: 12.5242

Surface and Volume Properties
Accessible surface: 514.457	Positive charged surface: 289.153	Negative charged surface: 225.304	Volume: 286.375
Hydrophobic surface: 254.24	Hydrophilic surface: 260.217

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