MMsINC Database Search


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MMsINC code: MMs00441147

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

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

InChI:

InChI=1/C17H16ClN3O3/c1-24-14-5-3-13(4-6-14)21-10-11(8-16(21)22)17(23)20-15-7-2-12(18)9-19-15/h2-7,9,11H,8,10H2,1H3,(H,19,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8107 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -3.10244	SlogP: 2.7352	Reactive groups: 0

Topological Properties
Globularity: 0.0230957	Sterimol/B1: 2.86338	Sterimol/B2: 3.63346	Sterimol/B3: 3.90653
Sterimol/B4: 4.42426	Sterimol/L: 20.5369

Surface and Volume Properties
Accessible surface: 583.123	Positive charged surface: 356.142	Negative charged surface: 226.981	Volume: 307
Hydrophobic surface: 484.308	Hydrophilic surface: 98.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.