MMsINC Database Search


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MMsINC code: MMs03168773

Type: Ionized
Formula: C₁₄H₉N₄O₂-

SMILES:

O=C([O-])c1ccc(N=Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C14H10N4O2/c19-13(20)9-5-7-10(8-6-9)17-18-14-15-11-3-1-2-4-12(11)16-14/h1-8H,(H,15,16)(H,19,20)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5635 kcal/mol

Physical Properties
Molecular Weight: 265.252 g/mol	logS: -4.52897	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.049868	Sterimol/B1: 3.28255	Sterimol/B2: 3.62614	Sterimol/B3: 3.65727
Sterimol/B4: 4.69889	Sterimol/L: 16.8484

Surface and Volume Properties
Accessible surface: 501.33	Positive charged surface: 240.674	Negative charged surface: 260.655	Volume: 239.375
Hydrophobic surface: 346.637	Hydrophilic surface: 154.693

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:

MMs03168772
PUBCHEM-ZINC04772352