MMsINC Database Search


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

MMsINC code: MMs01800892

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O(C(=O)c1cccnc1)Cc1nc2c([n+]([O-])c1C(=O)C)cccc2

InChI:

InChI=1/C17H13N3O4/c1-11(21)16-14(10-24-17(22)12-5-4-8-18-9-12)19-13-6-2-3-7-15(13)20(16)23/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3095 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -2.52697	SlogP: 2.0892	Reactive groups: 0

Topological Properties
Globularity: 0.093314	Sterimol/B1: 2.21878	Sterimol/B2: 3.61584	Sterimol/B3: 3.84489
Sterimol/B4: 8.3264	Sterimol/L: 16.4445

Surface and Volume Properties
Accessible surface: 556.411	Positive charged surface: 321.397	Negative charged surface: 235.014	Volume: 291.375
Hydrophobic surface: 427.315	Hydrophilic surface: 129.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.