MMsINC Database Search


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MMsINC code: MMs03882314

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃

SMILES:

Clc1ccc(NC(O\N=C\CNC(=O)Cc2ccccc2)=O)cc1

InChI:

InChI=1/C17H16ClN3O3/c18-14-6-8-15(9-7-14)21-17(23)24-20-11-10-19-16(22)12-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,19,22)(H,21,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.843 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -4.54773	SlogP: 3.23317	Reactive groups: 0

Topological Properties
Globularity: 0.0280491	Sterimol/B1: 3.25241	Sterimol/B2: 3.26557	Sterimol/B3: 3.55252
Sterimol/B4: 5.24972	Sterimol/L: 21.8815

Surface and Volume Properties
Accessible surface: 638.383	Positive charged surface: 356.544	Negative charged surface: 281.839	Volume: 311.625
Hydrophobic surface: 500.489	Hydrophilic surface: 137.894

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.