MMsINC Database Search


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MMsINC code: MMs03392316

Type: Neutral
Formula: C₁₃H₁₀N₄O₄

SMILES:

OC(=O)c1cc(N=Nc2[nH]c(cn2)\C=C\C(O)=O)ccc1

InChI:

InChI=1/C13H10N4O4/c18-11(19)5-4-10-7-14-13(15-10)17-16-9-3-1-2-8(6-9)12(20)21/h1-7H,(H,14,15)(H,18,19)(H,20,21)/b5-4+,17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2841 kcal/mol

Physical Properties
Molecular Weight: 286.247 g/mol	logS: -3.08118	SlogP: 2.6211	Reactive groups: 0

Topological Properties
Globularity: 6.24505e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0994	Sterimol/B3: 2.56452
Sterimol/B4: 6.68212	Sterimol/L: 18.7788

Surface and Volume Properties
Accessible surface: 518.802	Positive charged surface: 286.91	Negative charged surface: 231.892	Volume: 248.75
Hydrophobic surface: 271.538	Hydrophilic surface: 247.264

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

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Ions/Tautomers related molecules

MMs03392317
PUBCHEM-ZINC05801086