MMsINC Database Search


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MMsINC code: MMs00820866

Type: Tautomer
Formula: C₁₆H₁₇Cl₂N₃

SMILES:

Clc1cccc(Cl)c1CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17Cl2N3/c17-14-4-3-5-15(18)13(14)12-20-8-10-21(11-9-20)16-6-1-2-7-19-16/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.528 kcal/mol

Physical Properties
Molecular Weight: 322.239 g/mol	logS: -3.64862	SlogP: 3.977	Reactive groups: 0

Topological Properties
Globularity: 0.0961343	Sterimol/B1: 2.54034	Sterimol/B2: 3.89589	Sterimol/B3: 4.36
Sterimol/B4: 5.97406	Sterimol/L: 15.4153

Surface and Volume Properties
Accessible surface: 531.089	Positive charged surface: 315.118	Negative charged surface: 215.971	Volume: 292
Hydrophobic surface: 503.514	Hydrophilic surface: 27.575

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00820865
CHEMBRIDGE-ZINC04988786