MMsINC Database Search


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MMsINC code: MMs00284345

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(=O)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.833 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -4.13365	SlogP: 2.0805	Reactive groups: 0

Topological Properties
Globularity: 0.0246416	Sterimol/B1: 2.097	Sterimol/B2: 3.9521	Sterimol/B3: 4.60821
Sterimol/B4: 5.39514	Sterimol/L: 16.3003

Surface and Volume Properties
Accessible surface: 499.842	Positive charged surface: 274.017	Negative charged surface: 215.041	Volume: 248.875
Hydrophobic surface: 348.926	Hydrophilic surface: 150.916

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.