MMsINC Database Search


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MMsINC code: MMs00823480

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

O=C1NC(=O)c2c3c1ccc(NC(=O)C(C)C)c3ccc2

InChI:

InChI=1/C16H14N2O3/c1-8(2)14(19)17-12-7-6-11-13-9(12)4-3-5-10(13)15(20)18-16(11)21/h3-8H,1-2H3,(H,17,19)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.23 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -4.53159	SlogP: 2.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0192013	Sterimol/B1: 2.55723	Sterimol/B2: 3.27037	Sterimol/B3: 3.99117
Sterimol/B4: 6.21421	Sterimol/L: 14.8383

Surface and Volume Properties
Accessible surface: 481.08	Positive charged surface: 271.39	Negative charged surface: 197.955	Volume: 256.375
Hydrophobic surface: 298.013	Hydrophilic surface: 183.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.