MMsINC Database Search


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MMsINC code: MMs01545379

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃

SMILES:

Clc1cc(ccc1)CNC(=O)CN1C(=O)C(NC1=O)(C)C

InChI:

InChI=1/C14H16ClN3O3/c1-14(2)12(20)18(13(21)17-14)8-11(19)16-7-9-4-3-5-10(15)6-9/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9383 kcal/mol

Physical Properties
Molecular Weight: 309.753 g/mol	logS: -3.36367	SlogP: 1.553	Reactive groups: 0

Topological Properties
Globularity: 0.0555564	Sterimol/B1: 2.40427	Sterimol/B2: 3.44058	Sterimol/B3: 4.52779
Sterimol/B4: 4.8326	Sterimol/L: 16.7578

Surface and Volume Properties
Accessible surface: 551.045	Positive charged surface: 301.435	Negative charged surface: 249.61	Volume: 277.125
Hydrophobic surface: 366.323	Hydrophilic surface: 184.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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.