MMsINC Database Search


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MMsINC code: MMs03349855

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1)\C=C/1\NC(=NC\1=O)c1ccccc1

InChI:

InChI=1/C19H18N2O2/c1-13(2)23-16-10-8-14(9-11-16)12-17-19(22)21-18(20-17)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21,22)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.38 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.206	SlogP: 3.3913	Reactive groups: 0

Topological Properties
Globularity: 0.019609	Sterimol/B1: 2.1097	Sterimol/B2: 3.60356	Sterimol/B3: 3.7578
Sterimol/B4: 5.37993	Sterimol/L: 18.9777

Surface and Volume Properties
Accessible surface: 577.097	Positive charged surface: 344.781	Negative charged surface: 232.316	Volume: 306
Hydrophobic surface: 455.537	Hydrophilic surface: 121.56

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.