MMsINC Database Search


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MMsINC code: MMs00002739

Type: Neutral
Formula: C₆H₆N₂O

SMILES:

O=C(N)c1cccnc1

InChI:

InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8535 kcal/mol

Physical Properties
Molecular Weight: 122.127 g/mol	logS: -0.37886	SlogP: 0.1805	Reactive groups: 0

Topological Properties
Globularity: 2.6902e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09797	Sterimol/B3: 3.03215
Sterimol/B4: 4.08089	Sterimol/L: 9.69354

Surface and Volume Properties
Accessible surface: 283.468	Positive charged surface: 189.475	Negative charged surface: 93.9934	Volume: 117.125
Hydrophobic surface: 164.646	Hydrophilic surface: 118.822

Pharmacophoric Properties
Hydrogen bond donors: 1	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.