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MMsINC code: MMs00258963

Type: Neutral
Formula: C₁₈H₁₅N₃O₆

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H15N3O6/c22-16(23)11-19-18(25)15(20-17(24)13-6-2-1-3-7-13)10-12-5-4-8-14(9-12)21(26)27/h1-10H,11H2,(H,19,25)(H,20,24)(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.421 kcal/mol

Physical Properties
Molecular Weight: 369.333 g/mol	logS: -4.82892	SlogP: 1.5665	Reactive groups: 0

Topological Properties
Globularity: 0.0901012	Sterimol/B1: 4.12478	Sterimol/B2: 4.23763	Sterimol/B3: 4.67894
Sterimol/B4: 6.66967	Sterimol/L: 16.5995

Surface and Volume Properties
Accessible surface: 600.481	Positive charged surface: 293.811	Negative charged surface: 306.67	Volume: 319.125
Hydrophobic surface: 368.845	Hydrophilic surface: 231.636

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00258964
ASINEX-ZINC01834854