MMsINC Database Search


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MMsINC code: MMs01206428

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NC(C)c3ccccc3)c2cc1)CC

InChI:

InChI=1/C18H18ClN3/c1-3-17-21-16-11-14(19)9-10-15(16)18(22-17)20-12(2)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3,(H,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1829 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -5.2656	SlogP: 5.11417	Reactive groups: 0

Topological Properties
Globularity: 0.0770602	Sterimol/B1: 2.49921	Sterimol/B2: 3.36819	Sterimol/B3: 3.73916
Sterimol/B4: 10.0043	Sterimol/L: 14.584

Surface and Volume Properties
Accessible surface: 568.036	Positive charged surface: 299.682	Negative charged surface: 263.175	Volume: 305.625
Hydrophobic surface: 494.581	Hydrophilic surface: 73.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.