MMsINC Database Search


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MMsINC code: MMs02697107

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1Nc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C16H15Cl2N3/c1-2-9-21-15-6-4-3-5-14(15)20-16(21)19-13-8-7-11(17)10-12(13)18/h3-8,10H,2,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3296 kcal/mol

Physical Properties
Molecular Weight: 320.223 g/mol	logS: -5.91821	SlogP: 5.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0416862	Sterimol/B1: 2.08379	Sterimol/B2: 2.45484	Sterimol/B3: 3.65847
Sterimol/B4: 9.69909	Sterimol/L: 14.9879

Surface and Volume Properties
Accessible surface: 548.078	Positive charged surface: 265.765	Negative charged surface: 282.313	Volume: 290.25
Hydrophobic surface: 503.215	Hydrophilic surface: 44.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.