MMsINC Database Search


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MMsINC code: MMs03221391

Type: Neutral
Formula: C₆H₈N₂O

SMILES:

O\N=C(/C)\c1[nH]ccc1

InChI:

InChI=1/C6H8N2O/c1-5(8-9)6-3-2-4-7-6/h2-4,7,9H,1H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5612 kcal/mol

Physical Properties
Molecular Weight: 124.143 g/mol	logS: -0.10851	SlogP: 1.2129	Reactive groups: 0

Topological Properties
Globularity: 0.0247275	Sterimol/B1: 2.09879	Sterimol/B2: 2.2913	Sterimol/B3: 2.5123
Sterimol/B4: 5.70836	Sterimol/L: 9.34104

Surface and Volume Properties
Accessible surface: 302.353	Positive charged surface: 174.749	Negative charged surface: 127.604	Volume: 122.875
Hydrophobic surface: 176.432	Hydrophilic surface: 125.921

Pharmacophoric Properties
Hydrogen bond donors: 2	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.