MMsINC Database Search


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MMsINC code: MMs00019494

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\O

InChI:

InChI=1/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,12H,(H,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6663 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -1.85594	SlogP: 0.817	Reactive groups: 0

Topological Properties
Globularity: 1.99106e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09826	Sterimol/B3: 2.46028
Sterimol/B4: 5.86625	Sterimol/L: 9.84536

Surface and Volume Properties
Accessible surface: 329.424	Positive charged surface: 179.604	Negative charged surface: 149.82	Volume: 145.125
Hydrophobic surface: 164.837	Hydrophilic surface: 164.587

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.