MMsINC Database Search


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MMsINC code: MMs01454456

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)C)C1=O)C

InChI:

InChI=1/C15H18ClN3O3/c1-9(2)17-12(20)8-19-13(21)15(3,18-14(19)22)10-4-6-11(16)7-5-10/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1431 kcal/mol

Physical Properties
Molecular Weight: 323.78 g/mol	logS: -3.69088	SlogP: 1.9431	Reactive groups: 0

Topological Properties
Globularity: 0.104917	Sterimol/B1: 3.02203	Sterimol/B2: 4.49915	Sterimol/B3: 4.80411
Sterimol/B4: 6.14935	Sterimol/L: 14.1212

Surface and Volume Properties
Accessible surface: 555.243	Positive charged surface: 310.992	Negative charged surface: 244.252	Volume: 293.75
Hydrophobic surface: 376.012	Hydrophilic surface: 179.231

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.