MMsINC Database Search


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MMsINC code: MMs03480642

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

[O-][n+]1cc(NC)ccc1

InChI:

InChI=1/C6H8N2O/c1-7-6-3-2-4-8(9)5-6/h2-5,7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8813 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: -0.25649	SlogP: 0.3617	Reactive groups: 0

Topological Properties
Globularity: 0.0212615	Sterimol/B1: 2.37484	Sterimol/B2: 2.37555	Sterimol/B3: 4.15459
Sterimol/B4: 4.23652	Sterimol/L: 9.96796

Surface and Volume Properties
Accessible surface: 304.641	Positive charged surface: 182.362	Negative charged surface: 122.279	Volume: 125.875
Hydrophobic surface: 236.878	Hydrophilic surface: 67.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.