MMsINC Database Search


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MMsINC code: MMs03169400

Type: Neutral
Formula: C₁₆H₁₇Cl₂N₃

SMILES:

Clc1cc(N=Nc2ccc(N(CC)CC)cc2)cc(Cl)c1

InChI:

InChI=1/C16H17Cl2N3/c1-3-21(4-2)16-7-5-14(6-8-16)19-20-15-10-12(17)9-13(18)11-15/h5-11H,3-4H2,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7282 kcal/mol

Physical Properties
Molecular Weight: 322.239 g/mol	logS: -5.32809	SlogP: 6.255	Reactive groups: 0

Topological Properties
Globularity: 0.0274521	Sterimol/B1: 2.15446	Sterimol/B2: 2.4574	Sterimol/B3: 4.13305
Sterimol/B4: 6.95451	Sterimol/L: 16.2706

Surface and Volume Properties
Accessible surface: 576.702	Positive charged surface: 282.556	Negative charged surface: 294.146	Volume: 301.75
Hydrophobic surface: 517.894	Hydrophilic surface: 58.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.