MMsINC Database Search


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MMsINC code: MMs01623760

Type: Neutral
Formula: C₁₄H₁₁N₃O₄

SMILES:

OC(=O)c1cc(NN=Nc2cc(ccc2)C(O)=O)ccc1

InChI:

InChI=1/C14H11N3O4/c18-13(19)9-3-1-5-11(7-9)15-17-16-12-6-2-4-10(8-12)14(20)21/h1-8H,(H,15,16)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.853 kcal/mol

Physical Properties
Molecular Weight: 285.259 g/mol	logS: -2.91377	SlogP: 3.1938	Reactive groups: 0

Topological Properties
Globularity: 1.83383e-07	Sterimol/B1: 2.09978	Sterimol/B2: 2.09991	Sterimol/B3: 2.56419
Sterimol/B4: 5.8059	Sterimol/L: 18.6805

Surface and Volume Properties
Accessible surface: 514.954	Positive charged surface: 260.432	Negative charged surface: 254.523	Volume: 251.375
Hydrophobic surface: 300.222	Hydrophilic surface: 214.732

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01623761
ENAMINE-ZINC05568859