MMsINC Database Search


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MMsINC code: MMs02236287

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O(C)c1cccc(\C=N\NC(=O)\C(=C/C)\C)c1O

InChI:

InChI=1/C13H16N2O3/c1-4-9(2)13(17)15-14-8-10-6-5-7-11(18-3)12(10)16/h4-8,16H,1-3H3,(H,15,17)/b9-4-,14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2553 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -2.30226	SlogP: 1.8171	Reactive groups: 0

Topological Properties
Globularity: 0.00982402	Sterimol/B1: 2.29571	Sterimol/B2: 2.37135	Sterimol/B3: 2.45982
Sterimol/B4: 6.95335	Sterimol/L: 15.0479

Surface and Volume Properties
Accessible surface: 506.229	Positive charged surface: 353.641	Negative charged surface: 152.588	Volume: 243.875
Hydrophobic surface: 391.235	Hydrophilic surface: 114.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.