MMsINC Database Search


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MMsINC code: MMs01523980

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NCC)C1=O)C

InChI:

InChI=1/C14H16ClN3O3/c1-3-16-11(19)8-18-12(20)14(2,17-13(18)21)9-6-4-5-7-10(9)15/h4-7H,3,8H2,1-2H3,(H,16,19)(H,17,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.148 kcal/mol

Physical Properties
Molecular Weight: 309.753 g/mol	logS: -3.36367	SlogP: 1.5546	Reactive groups: 0

Topological Properties
Globularity: 0.0958885	Sterimol/B1: 2.85111	Sterimol/B2: 4.31889	Sterimol/B3: 4.70965
Sterimol/B4: 4.95814	Sterimol/L: 16.4528

Surface and Volume Properties
Accessible surface: 521.885	Positive charged surface: 304.73	Negative charged surface: 217.155	Volume: 274.25
Hydrophobic surface: 358.277	Hydrophilic surface: 163.608

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.