MMsINC Database Search


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

MMsINC code: MMs03483047

Type: Ionized
Formula: C₁₇H₁₂N₃O₄-

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)/p-1/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5585 kcal/mol

Physical Properties
Molecular Weight: 322.3 g/mol	logS: -4.13956	SlogP: 2.08997	Reactive groups: 0

Topological Properties
Globularity: 0.0339038	Sterimol/B1: 3.00879	Sterimol/B2: 3.74277	Sterimol/B3: 5.49231
Sterimol/B4: 6.09325	Sterimol/L: 16.5915

Surface and Volume Properties
Accessible surface: 563.255	Positive charged surface: 265.599	Negative charged surface: 292.821	Volume: 287.25
Hydrophobic surface: 362.094	Hydrophilic surface: 201.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03483046
PUBCHEM-ZINC05998990