MMsINC Database Search


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MMsINC code: MMs02142951

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N(CCc2ncccc2)C)cc(Cl)c1

InChI:

InChI=1/C15H15Cl2N3O/c1-20(7-5-13-4-2-3-6-18-13)15(21)19-14-9-11(16)8-12(17)10-14/h2-4,6,8-10H,5,7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8651 kcal/mol

Physical Properties
Molecular Weight: 324.211 g/mol	logS: -3.51493	SlogP: 4.09477	Reactive groups: 0

Topological Properties
Globularity: 0.0364474	Sterimol/B1: 1.97805	Sterimol/B2: 2.96665	Sterimol/B3: 3.19756
Sterimol/B4: 8.40166	Sterimol/L: 17.5895

Surface and Volume Properties
Accessible surface: 566.601	Positive charged surface: 305.289	Negative charged surface: 261.313	Volume: 288.625
Hydrophobic surface: 529.358	Hydrophilic surface: 37.243

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.