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MMsINC code: MMs02738338

Type: Ionized
Formula: C₁₆H₁₄N₃O₄-

SMILES:

O=C(Nc1ncccc1)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C16H15N3O4/c20-14(8-9-15(21)22)18-12-6-4-11(5-7-12)16(23)19-13-3-1-2-10-17-13/h1-7,10H,8-9H2,(H,18,20)(H,21,22)(H,17,19,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2868 kcal/mol

Physical Properties
Molecular Weight: 312.305 g/mol	logS: -2.63021	SlogP: 0.8025	Reactive groups: 0

Topological Properties
Globularity: 0.0129161	Sterimol/B1: 2.26573	Sterimol/B2: 2.37066	Sterimol/B3: 3.39766
Sterimol/B4: 5.13761	Sterimol/L: 20.9136

Surface and Volume Properties
Accessible surface: 572.944	Positive charged surface: 325.163	Negative charged surface: 247.781	Volume: 288.125
Hydrophobic surface: 369.27	Hydrophilic surface: 203.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02738337
PUBCHEM-ZINC00794586