MMsINC Database Search


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MMsINC code: MMs00003953

Type: Neutral
Formula: C₈H₆N₂O₂

SMILES:

O=C1NNC(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0698 kcal/mol

Physical Properties
Molecular Weight: 162.148 g/mol	logS: -1.9379	SlogP: 0.0748	Reactive groups: 0

Topological Properties
Globularity: 1.75177e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09906	Sterimol/B3: 3.68013
Sterimol/B4: 5.06443	Sterimol/L: 9.41682

Surface and Volume Properties
Accessible surface: 315.639	Positive charged surface: 170.84	Negative charged surface: 144.799	Volume: 139.375
Hydrophobic surface: 161.404	Hydrophilic surface: 154.235

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