MMsINC Database Search


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MMsINC code: MMs02109479

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1cc2nccc(-n3nc(C)c(C(OCC)=O)c3C)c2cc1

InChI:

InChI=1/C17H16ClN3O2/c1-4-23-17(22)16-10(2)20-21(11(16)3)15-7-8-19-14-9-12(18)5-6-13(14)15/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5244 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.19734	SlogP: 3.86744	Reactive groups: 0

Topological Properties
Globularity: 0.118799	Sterimol/B1: 2.33583	Sterimol/B2: 4.39357	Sterimol/B3: 5.39313
Sterimol/B4: 6.2572	Sterimol/L: 16.3309

Surface and Volume Properties
Accessible surface: 579.88	Positive charged surface: 321.612	Negative charged surface: 252.766	Volume: 305.5
Hydrophobic surface: 490.414	Hydrophilic surface: 89.466

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.