MMsINC Database Search


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MMsINC code: MMs00691770

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2cccnc2)cc1

InChI:

InChI=1/C21H16ClN3O2/c22-17-8-10-18(11-9-17)24-21(27)19(13-15-5-4-12-23-14-15)25-20(26)16-6-2-1-3-7-16/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)=132.905 kcal/mol

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

Topological Properties
Globularity: 0.0609203	Sterimol/B1: 3.21798	Sterimol/B2: 3.85623	Sterimol/B3: 6.17553
Sterimol/B4: 6.38765	Sterimol/L: 16.0947

Surface and Volume Properties
Accessible surface: 619.311	Positive charged surface: 333.548	Negative charged surface: 285.763	Volume: 347.375
Hydrophobic surface: 547.541	Hydrophilic surface: 71.77

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.