MMsINC Database Search


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MMsINC code: MMs00828854

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C17H16ClN3O2/c1-11-2-5-14(6-3-11)21-10-12(8-16(21)22)17(23)20-15-7-4-13(18)9-19-15/h2-7,9,12H,8,10H2,1H3,(H,19,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6414 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -3.52598	SlogP: 3.03502	Reactive groups: 0

Topological Properties
Globularity: 0.0764674	Sterimol/B1: 3.44585	Sterimol/B2: 3.89781	Sterimol/B3: 3.9137
Sterimol/B4: 6.84607	Sterimol/L: 17.0333

Surface and Volume Properties
Accessible surface: 569.6	Positive charged surface: 320.388	Negative charged surface: 249.212	Volume: 298.875
Hydrophobic surface: 487.859	Hydrophilic surface: 81.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.