MMsINC Database Search


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MMsINC code: MMs03008866

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1ccc(NC(=O)N(CCc2ncccc2)C)cc1

InChI:

InChI=1/C15H16ClN3O/c1-19(11-9-13-4-2-3-10-17-13)15(20)18-14-7-5-12(16)6-8-14/h2-8,10H,9,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0576 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -2.78064	SlogP: 3.44137	Reactive groups: 0

Topological Properties
Globularity: 0.0353052	Sterimol/B1: 1.969	Sterimol/B2: 2.85518	Sterimol/B3: 3.12694
Sterimol/B4: 7.22972	Sterimol/L: 17.3392

Surface and Volume Properties
Accessible surface: 538.836	Positive charged surface: 327.404	Negative charged surface: 211.432	Volume: 276.125
Hydrophobic surface: 501.592	Hydrophilic surface: 37.244

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.