MMsINC Database Search


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MMsINC code: MMs03541565

Type: Neutral
Formula: C₆H₅N₂O+

SMILES:

Oc1ccccc1[N+]#N

InChI:

InChI=1/C6H4N2O/c7-8-5-3-1-2-4-6(5)9/h1-4H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8558 kcal/mol

Physical Properties
Molecular Weight: 121.119 g/mol	logS: -1.06355	SlogP: 1.87678	Reactive groups: 0

Topological Properties
Globularity: 0.0133187	Sterimol/B1: 2.097	Sterimol/B2: 2.28639	Sterimol/B3: 3.06173
Sterimol/B4: 4.7839	Sterimol/L: 9.24134

Surface and Volume Properties
Accessible surface: 290.069	Positive charged surface: 133.874	Negative charged surface: 156.196	Volume: 112.875
Hydrophobic surface: 178.012	Hydrophilic surface: 112.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.