MMsINC Database Search


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MMsINC code: MMs03450662

Type: Neutral
Formula: C₈H₆N₄O₂

SMILES:

O=C1N=NC(=O)c2c1c(N)cc(N)c2

InChI:

InChI=1/C8H6N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9822 kcal/mol

Physical Properties
Molecular Weight: 190.162 g/mol	logS: -1.73664	SlogP: 0.5972	Reactive groups: 0

Topological Properties
Globularity: 2.10948e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09793	Sterimol/B3: 3.84244
Sterimol/B4: 5.95119	Sterimol/L: 10.1742

Surface and Volume Properties
Accessible surface: 331.803	Positive charged surface: 174.709	Negative charged surface: 157.094	Volume: 156
Hydrophobic surface: 88.2457	Hydrophilic surface: 243.5573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.