MMsINC Database Search


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MMsINC code: MMs00978216

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

o1nc(cc1C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C13H12N2O3/c1-8-6-12(18-15-8)13(17)14-11-5-3-4-10(7-11)9(2)16/h3-7H,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5383 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.7798	SlogP: 2.43792	Reactive groups: 0

Topological Properties
Globularity: 0.0146126	Sterimol/B1: 2.50094	Sterimol/B2: 2.65869	Sterimol/B3: 3.58737
Sterimol/B4: 5.39472	Sterimol/L: 15.5122

Surface and Volume Properties
Accessible surface: 480.021	Positive charged surface: 259.091	Negative charged surface: 220.93	Volume: 229
Hydrophobic surface: 362.167	Hydrophilic surface: 117.854

Pharmacophoric Properties
Hydrogen bond donors: 1	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.