MMsINC Database Search


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MMsINC code: MMs02582876

Type: Neutral
Formula: C₇H₈N₂O

SMILES:

[O-]\[N+](=C/c1ncccc1)\C

InChI:

InChI=1/C7H8N2O/c1-9(10)6-7-4-2-3-5-8-7/h2-6H,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3847 kcal/mol

Physical Properties
Molecular Weight: 136.154 g/mol	logS: -0.71383	SlogP: 0.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0223799	Sterimol/B1: 2.1871	Sterimol/B2: 2.43516	Sterimol/B3: 3.04772
Sterimol/B4: 4.79884	Sterimol/L: 10.2979

Surface and Volume Properties
Accessible surface: 312.542	Positive charged surface: 173.04	Negative charged surface: 139.502	Volume: 135.25
Hydrophobic surface: 262.702	Hydrophilic surface: 49.84

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.