MMsINC Database Search


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MMsINC code: MMs00400407

Type: Neutral
Formula: C₁₅H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)NN\C(=C/C(=O)NC(C)(C)C)\C

InChI:

InChI=1/C15H20ClN3O2/c1-10(8-13(20)17-15(2,3)4)18-19-14(21)11-6-5-7-12(16)9-11/h5-9,18H,1-4H3,(H,17,20)(H,19,21)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2086 kcal/mol

Physical Properties
Molecular Weight: 309.797 g/mol	logS: -3.69552	SlogP: 2.3929	Reactive groups: 0

Topological Properties
Globularity: 0.0301886	Sterimol/B1: 2.22725	Sterimol/B2: 3.34238	Sterimol/B3: 3.82249
Sterimol/B4: 7.4808	Sterimol/L: 17.2715

Surface and Volume Properties
Accessible surface: 574.639	Positive charged surface: 311.08	Negative charged surface: 263.558	Volume: 295.625
Hydrophobic surface: 449.592	Hydrophilic surface: 125.047

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00400408
ASINEX-ZINC04904443