MMsINC Database Search


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MMsINC code: MMs01960375

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1ccc(NC(=O)CN2C(=O)c3c(NC2=O)cccc3)cc1

InChI:

InChI=1/C16H12ClN3O3/c17-10-5-7-11(8-6-10)18-14(21)9-20-15(22)12-3-1-2-4-13(12)19-16(20)23/h1-8H,9H2,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1537 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -4.56263	SlogP: 2.9664	Reactive groups: 0

Topological Properties
Globularity: 0.105333	Sterimol/B1: 2.87191	Sterimol/B2: 3.22755	Sterimol/B3: 4.91185
Sterimol/B4: 5.68869	Sterimol/L: 16.863

Surface and Volume Properties
Accessible surface: 539.574	Positive charged surface: 266.135	Negative charged surface: 273.439	Volume: 281.75
Hydrophobic surface: 406.438	Hydrophilic surface: 133.136

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.