MMsINC Database Search


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MMsINC code: MMs00919605

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1CNc1cc2ncn(c2cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.653 kcal/mol

Physical Properties
Molecular Weight: 320.223 g/mol	logS: -5.05874	SlogP: 5.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0461081	Sterimol/B1: 2.11253	Sterimol/B2: 2.82138	Sterimol/B3: 4.65742
Sterimol/B4: 5.39181	Sterimol/L: 17.9164

Surface and Volume Properties
Accessible surface: 550.139	Positive charged surface: 284.575	Negative charged surface: 265.564	Volume: 292.75
Hydrophobic surface: 483.22	Hydrophilic surface: 66.919

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.