MMsINC Database Search


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MMsINC code: MMs00186228

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C15H16N2O3/c1-10-5-4-6-14(16-10)17-15(18)12-8-7-11(19-2)9-13(12)20-3/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9357 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -2.82214	SlogP: 2.65952	Reactive groups: 0

Topological Properties
Globularity: 0.00908315	Sterimol/B1: 2.42138	Sterimol/B2: 2.51275	Sterimol/B3: 4.2286
Sterimol/B4: 6.28447	Sterimol/L: 16.1261

Surface and Volume Properties
Accessible surface: 522.564	Positive charged surface: 375.585	Negative charged surface: 146.979	Volume: 261.375
Hydrophobic surface: 461.936	Hydrophilic surface: 60.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.