MMsINC Database Search


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MMsINC code: MMs00005541

Type: Neutral
Formula: C₆H₆N₂O

SMILES:

O=C(N)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7939 kcal/mol

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

Topological Properties
Globularity: 2.89391e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09885	Sterimol/B3: 2.54335
Sterimol/B4: 5.18428	Sterimol/L: 9.2759

Surface and Volume Properties
Accessible surface: 278.657	Positive charged surface: 188.889	Negative charged surface: 89.7673	Volume: 114.875
Hydrophobic surface: 161.472	Hydrophilic surface: 117.185

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.