MMsINC Database Search


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MMsINC code: MMs00400408

Type: Tautomer
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)=86.1562 kcal/mol

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

Topological Properties
Globularity: 0.0326286	Sterimol/B1: 2.36303	Sterimol/B2: 3.46034	Sterimol/B3: 3.68997
Sterimol/B4: 9.06956	Sterimol/L: 16.4024

Surface and Volume Properties
Accessible surface: 571.472	Positive charged surface: 306.828	Negative charged surface: 264.645	Volume: 296.25
Hydrophobic surface: 432.738	Hydrophilic surface: 138.734

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

search links for this molecule:

Parent related molecule:

MMs00400407
ASINEX-ZINC04904443