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MMsINC code: MMs03336490

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N3O5/c22-17(11-5-7-13(8-6-11)21(25)26)20-16(18(23)24)9-12-10-19-15-4-2-1-3-14(12)15/h1-8,10,16,19H,9H2,(H,20,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.159 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -4.43635	SlogP: 2.50177	Reactive groups: 0

Topological Properties
Globularity: 0.14045	Sterimol/B1: 2.17905	Sterimol/B2: 3.44384	Sterimol/B3: 4.86411
Sterimol/B4: 9.06653	Sterimol/L: 14.4131

Surface and Volume Properties
Accessible surface: 557.231	Positive charged surface: 266.256	Negative charged surface: 288.179	Volume: 312.375
Hydrophobic surface: 315.05	Hydrophilic surface: 242.181

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03336491
PUBCHEM-ZINC05650268