MMsINC Database Search


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MMsINC code: MMs02857458

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O1CCC(C(Nc2ccc(N)cc2)=C)C1=O

InChI:

InChI=1/C12H14N2O2/c1-8(11-6-7-16-12(11)15)14-10-4-2-9(13)3-5-10/h2-5,11,14H,1,6-7,13H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8863 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -1.97926	SlogP: 1.7575	Reactive groups: 1

Topological Properties
Globularity: 0.0640074	Sterimol/B1: 2.20499	Sterimol/B2: 2.36011	Sterimol/B3: 4.84316
Sterimol/B4: 5.54392	Sterimol/L: 13.8373

Surface and Volume Properties
Accessible surface: 433.265	Positive charged surface: 275.836	Negative charged surface: 157.429	Volume: 213
Hydrophobic surface: 275.61	Hydrophilic surface: 157.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.