MMsINC Database Search


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MMsINC code: MMs01821580

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

ON\C(=C\CC)\c1ncccc1

InChI:

InChI=1/C9H12N2O/c1-2-5-9(11-12)8-6-3-4-7-10-8/h3-7,11-12H,2H2,1H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2801 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -0.84192	SlogP: 1.8113	Reactive groups: 0

Topological Properties
Globularity: 0.19708	Sterimol/B1: 2.55571	Sterimol/B2: 2.72688	Sterimol/B3: 4.26763
Sterimol/B4: 7.092	Sterimol/L: 10.5675

Surface and Volume Properties
Accessible surface: 378.475	Positive charged surface: 261.96	Negative charged surface: 116.515	Volume: 169.75
Hydrophobic surface: 255.742	Hydrophilic surface: 122.733

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.