MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01534962

Type: Ionized
Formula: C₁₇H₁₄N₃O₄-

SMILES:

O=C1NC(=O)N(c2nc(cc(c12)C(=O)[O-])-c1ccccc1)CCC

InChI:

InChI=1/C17H15N3O4/c1-2-8-20-14-13(15(21)19-17(20)24)11(16(22)23)9-12(18-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,22,23)(H,19,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4998 kcal/mol

Physical Properties
Molecular Weight: 324.316 g/mol	logS: -4.03904	SlogP: 1.1919	Reactive groups: 0

Topological Properties
Globularity: 0.0520853	Sterimol/B1: 2.01939	Sterimol/B2: 3.16367	Sterimol/B3: 3.2941
Sterimol/B4: 10.8633	Sterimol/L: 13.7529

Surface and Volume Properties
Accessible surface: 532.845	Positive charged surface: 278.896	Negative charged surface: 249.402	Volume: 293.5
Hydrophobic surface: 308.27	Hydrophilic surface: 224.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01534961
ENAMINE-ZINC04207377