MMsINC Database Search


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

MMsINC code: MMs03524026

Type: Neutral
Formula: C₁₈H₁₃N₃O₅

SMILES:

Oc1c(cc2c(cccc2)c1N=Nc1cc([N+](=O)[O-])ccc1C)C(O)=O

InChI:

InChI=1/C18H13N3O5/c1-10-6-7-12(21(25)26)9-15(10)19-20-16-13-5-3-2-4-11(13)8-14(17(16)22)18(23)24/h2-9,22H,1H3,(H,23,24)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.335 kcal/mol

Physical Properties
Molecular Weight: 351.318 g/mol	logS: -5.71371	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.00454874	Sterimol/B1: 2.09397	Sterimol/B2: 2.50869	Sterimol/B3: 2.89533
Sterimol/B4: 8.68713	Sterimol/L: 14.6582

Surface and Volume Properties
Accessible surface: 565.598	Positive charged surface: 267.052	Negative charged surface: 287.362	Volume: 306.5
Hydrophobic surface: 374.795	Hydrophilic surface: 190.803

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03524027
PUBCHEM-ZINC06071184