MMsINC Database Search


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MMsINC code: MMs01233970

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1C(NC(=O)C)C)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-12(20-13(2)23)18-21-16-9-5-6-10-17(16)22(18)11-14-7-3-4-8-15(14)19/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7515 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.5133	SlogP: 4.297	Reactive groups: 0

Topological Properties
Globularity: 0.141013	Sterimol/B1: 2.2894	Sterimol/B2: 5.20482	Sterimol/B3: 5.30676
Sterimol/B4: 7.32114	Sterimol/L: 13.4955

Surface and Volume Properties
Accessible surface: 546.954	Positive charged surface: 299.523	Negative charged surface: 247.431	Volume: 310.375
Hydrophobic surface: 456.324	Hydrophilic surface: 90.63

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.