MMsINC Database Search


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MMsINC code: MMs00881965

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

o1nc(c2CCc3c(-c12)cccc3)C(=O)NCC=C

InChI:

InChI=1/C15H14N2O2/c1-2-9-16-15(18)13-12-8-7-10-5-3-4-6-11(10)14(12)19-17-13/h2-6H,1,7-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6633 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.75404	SlogP: 2.35594	Reactive groups: 0

Topological Properties
Globularity: 0.0194718	Sterimol/B1: 2.22921	Sterimol/B2: 3.62495	Sterimol/B3: 3.93975
Sterimol/B4: 4.49058	Sterimol/L: 16.963

Surface and Volume Properties
Accessible surface: 488.104	Positive charged surface: 295.078	Negative charged surface: 193.026	Volume: 244
Hydrophobic surface: 351.289	Hydrophilic surface: 136.815

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.