MMsINC Database Search


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MMsINC code: MMs00803350

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(Cc2cc(ccc2)C)c(c1)C

InChI:

InChI=1/C19H18ClN3O/c1-13-5-3-6-15(9-13)12-23-14(2)10-18(22-23)21-19(24)16-7-4-8-17(20)11-16/h3-11H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3169 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -5.28568	SlogP: 4.72034	Reactive groups: 0

Topological Properties
Globularity: 0.0733378	Sterimol/B1: 2.45907	Sterimol/B2: 4.5542	Sterimol/B3: 5.51875
Sterimol/B4: 6.05088	Sterimol/L: 17.8774

Surface and Volume Properties
Accessible surface: 605.61	Positive charged surface: 314.866	Negative charged surface: 290.744	Volume: 325.625
Hydrophobic surface: 524.241	Hydrophilic surface: 81.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.