MMsINC Database Search


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MMsINC code: MMs01068800

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃

SMILES:

Clc1c2nncc(NCCc3ccc(Cl)cc3)c2ccc1

InChI:

InChI=1/C16H13Cl2N3/c17-12-6-4-11(5-7-12)8-9-19-15-10-20-21-16-13(15)2-1-3-14(16)18/h1-7,10H,8-9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7346 kcal/mol

Physical Properties
Molecular Weight: 318.207 g/mol	logS: -5.06065	SlogP: 4.59117	Reactive groups: 0

Topological Properties
Globularity: 0.0502639	Sterimol/B1: 2.5321	Sterimol/B2: 3.61537	Sterimol/B3: 3.62189
Sterimol/B4: 6.23398	Sterimol/L: 18.1315

Surface and Volume Properties
Accessible surface: 542.33	Positive charged surface: 238.635	Negative charged surface: 298.159	Volume: 287.25
Hydrophobic surface: 488.064	Hydrophilic surface: 54.266

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.