MMsINC Database Search


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MMsINC code: MMs03267559

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccncc2)ccc1

InChI:

InChI=1/C21H16ClN3O2/c22-17-7-4-8-18(14-17)24-21(27)19(13-15-9-11-23-12-10-15)25-20(26)16-5-2-1-3-6-16/h1-14H,(H,24,27)(H,25,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.545 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.34286	SlogP: 4.1446	Reactive groups: 0

Topological Properties
Globularity: 0.0563036	Sterimol/B1: 3.26258	Sterimol/B2: 3.73051	Sterimol/B3: 6.00225
Sterimol/B4: 6.8546	Sterimol/L: 15.3968

Surface and Volume Properties
Accessible surface: 622.369	Positive charged surface: 335.814	Negative charged surface: 286.555	Volume: 346
Hydrophobic surface: 556.149	Hydrophilic surface: 66.22

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.