MMsINC Database Search


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

MMsINC code: MMs03483046

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

Oc1[nH]c2c(cc(cc2)C(O)=O)c1N=NC(=O)Cc1ccccc1

InChI:

InChI=1/C17H13N3O4/c21-14(8-10-4-2-1-3-5-10)19-20-15-12-9-11(17(23)24)6-7-13(12)18-16(15)22/h1-7,9,18,22H,8H2,(H,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2654 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -3.87911	SlogP: 3.42467	Reactive groups: 0

Topological Properties
Globularity: 0.0343379	Sterimol/B1: 3.61388	Sterimol/B2: 3.66449	Sterimol/B3: 3.86135
Sterimol/B4: 6.51265	Sterimol/L: 17.1462

Surface and Volume Properties
Accessible surface: 574.627	Positive charged surface: 313.539	Negative charged surface: 255.154	Volume: 290.25
Hydrophobic surface: 371.958	Hydrophilic surface: 202.669

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs03483047
PUBCHEM-ZINC05998990