MMsINC Database Search


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MMsINC code: MMs00047159

Type: Neutral
Formula: C₆H₄N₂O

SMILES:

[O-][n+]1ccc(cc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1586 kcal/mol

Physical Properties
Molecular Weight: 120.111 g/mol	logS: -0.81096	SlogP: 0.191684	Reactive groups: 0

Topological Properties
Globularity: 3.67264e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 2.43251
Sterimol/B4: 4.83551	Sterimol/L: 10.4764

Surface and Volume Properties
Accessible surface: 282.164	Positive charged surface: 113.865	Negative charged surface: 168.299	Volume: 112.875
Hydrophobic surface: 160.813	Hydrophilic surface: 121.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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.