MMsINC Database Search


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MMsINC code: MMs00119954

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NC1CCCC1)cccc2

InChI:

InChI=1/C15H16N2O3/c18-13-10-7-3-4-8-11(10)17-15(20)12(13)14(19)16-9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,16,19)(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8072 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.02735	SlogP: 1.9666	Reactive groups: 0

Topological Properties
Globularity: 0.0578586	Sterimol/B1: 2.4286	Sterimol/B2: 3.28657	Sterimol/B3: 4.10386
Sterimol/B4: 6.57654	Sterimol/L: 15.2783

Surface and Volume Properties
Accessible surface: 488.259	Positive charged surface: 301.568	Negative charged surface: 186.691	Volume: 255.125
Hydrophobic surface: 360.837	Hydrophilic surface: 127.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.