MMsINC Database Search


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MMsINC code: MMs00912991

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)n1nc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C16H15Cl2N3O2/c17-11-4-5-12(13(18)10-11)15(22)21-9-6-14(19-21)16(23)20-7-2-1-3-8-20/h4-6,9-10H,1-3,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4457 kcal/mol

Physical Properties
Molecular Weight: 352.221 g/mol	logS: -4.28593	SlogP: 3.5045	Reactive groups: 0

Topological Properties
Globularity: 0.122423	Sterimol/B1: 2.59349	Sterimol/B2: 4.35111	Sterimol/B3: 5.64374
Sterimol/B4: 7.74146	Sterimol/L: 12.6112

Surface and Volume Properties
Accessible surface: 553.794	Positive charged surface: 272.566	Negative charged surface: 281.228	Volume: 305.25
Hydrophobic surface: 459.878	Hydrophilic surface: 93.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.