MMsINC Database Search


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MMsINC code: MMs02628072

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(Cc1nn(c2c1cccc2)C)c1ccccc1OC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6448 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.88633	SlogP: 3.7032	Reactive groups: 0

Topological Properties
Globularity: 0.157031	Sterimol/B1: 2.15186	Sterimol/B2: 3.32981	Sterimol/B3: 5.29597
Sterimol/B4: 8.28144	Sterimol/L: 14.377

Surface and Volume Properties
Accessible surface: 561.791	Positive charged surface: 338.59	Negative charged surface: 218.029	Volume: 286.875
Hydrophobic surface: 498.556	Hydrophilic surface: 63.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.