MMsINC Database Search


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MMsINC code: MMs03755708

Type: Ionized
Formula: C₁₆H₁₀N₃O₄-

SMILES:

O1NC(=C(N=Nc2cc(ccc2)C(=O)[O-])C1=O)c1ccccc1

InChI:

InChI=1/C16H11N3O4/c20-15(21)11-7-4-8-12(9-11)17-18-14-13(19-23-16(14)22)10-5-2-1-3-6-10/h1-9,19H,(H,20,21)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9348 kcal/mol

Physical Properties
Molecular Weight: 308.273 g/mol	logS: -4.34279	SlogP: 1.564	Reactive groups: 0

Topological Properties
Globularity: 0.0596734	Sterimol/B1: 2.56437	Sterimol/B2: 3.14706	Sterimol/B3: 3.3077
Sterimol/B4: 9.29613	Sterimol/L: 12.7228

Surface and Volume Properties
Accessible surface: 503.136	Positive charged surface: 236.911	Negative charged surface: 266.225	Volume: 272
Hydrophobic surface: 333.942	Hydrophilic surface: 169.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03755707
PUBCHEM-ZINC06475902