MMsINC Database Search


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MMsINC code: MMs00881913

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

o1nc(cc1CCC)C(=O)NCC=C

InChI:

InChI=1/C10H14N2O2/c1-3-5-8-7-9(12-14-8)10(13)11-6-4-2/h4,7H,2-3,5-6H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8164 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: -1.85689	SlogP: 1.54287	Reactive groups: 0

Topological Properties
Globularity: 0.0406973	Sterimol/B1: 2.56942	Sterimol/B2: 2.9371	Sterimol/B3: 3.47113
Sterimol/B4: 3.83546	Sterimol/L: 15.6837

Surface and Volume Properties
Accessible surface: 438.505	Positive charged surface: 275.992	Negative charged surface: 162.513	Volume: 196.625
Hydrophobic surface: 277.739	Hydrophilic surface: 160.766

Pharmacophoric Properties
Hydrogen bond donors: 1	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.