MMsINC Database Search


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MMsINC code: MMs01419760

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H16ClN3O3/c1-20(2)12-7-5-11(6-8-12)16(22)23-10-14(21)19-13-4-3-9-18-15(13)17/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.977 kcal/mol

Physical Properties
Molecular Weight: 333.775 g/mol	logS: -3.47786	SlogP: 2.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0105899	Sterimol/B1: 2.6765	Sterimol/B2: 3.23149	Sterimol/B3: 4.56878
Sterimol/B4: 4.61727	Sterimol/L: 18.7986

Surface and Volume Properties
Accessible surface: 584.178	Positive charged surface: 370.946	Negative charged surface: 213.232	Volume: 301.75
Hydrophobic surface: 484.348	Hydrophilic surface: 99.83

Pharmacophoric Properties
Hydrogen bond donors: 1	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.