MMsINC Database Search


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MMsINC code: MMs00920119

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

o1nc(cc1-c1cc(O)ccc1)C(=O)NCC=C

InChI:

InChI=1/C13H12N2O3/c1-2-6-14-13(17)11-8-12(18-15-11)9-4-3-5-10(16)7-9/h2-5,7-8,16H,1,6H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7538 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.85974	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.0114016	Sterimol/B1: 2.29469	Sterimol/B2: 3.19739	Sterimol/B3: 3.20801
Sterimol/B4: 4.51666	Sterimol/L: 16.9447

Surface and Volume Properties
Accessible surface: 487.124	Positive charged surface: 268.946	Negative charged surface: 218.178	Volume: 230
Hydrophobic surface: 291.565	Hydrophilic surface: 195.559

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.