MMsINC Database Search


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MMsINC code: MMs00498578

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C1NC(Nc2c1cccc2)(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c1-2-22-16(21)17(12-8-4-3-5-9-12)18-14-11-7-6-10-13(14)15(20)19-17/h3-11,18H,2H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4947 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.03555	SlogP: 2.5695	Reactive groups: 0

Topological Properties
Globularity: 0.207589	Sterimol/B1: 2.54948	Sterimol/B2: 4.18454	Sterimol/B3: 4.23201
Sterimol/B4: 7.47973	Sterimol/L: 14.6421

Surface and Volume Properties
Accessible surface: 523.053	Positive charged surface: 310.055	Negative charged surface: 212.998	Volume: 281.625
Hydrophobic surface: 407.343	Hydrophilic surface: 115.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.