MMsINC Database Search


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MMsINC code: MMs03217238

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)Cc1cc(N)ccc1

InChI:

InChI=1/C8H10N2O/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5067 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.41935	SlogP: 0.29657	Reactive groups: 0

Topological Properties
Globularity: 0.0778078	Sterimol/B1: 2.49655	Sterimol/B2: 2.94715	Sterimol/B3: 3.2493
Sterimol/B4: 5.63603	Sterimol/L: 10.847

Surface and Volume Properties
Accessible surface: 345.85	Positive charged surface: 233.619	Negative charged surface: 112.231	Volume: 149.625
Hydrophobic surface: 179.781	Hydrophilic surface: 166.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.