MMsINC Database Search


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MMsINC code: MMs01754135

Type: Neutral
Formula: C₁₈H₁₇ClN₃O-

SMILES:

Clc1ccccc1\C=N\C1C(=O)N(N(C)[C-]1C)c1ccccc1

InChI:

InChI=1/C18H17ClN3O/c1-13-17(20-12-14-8-6-7-11-16(14)19)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12,17H,1-2H3/q-1/b20-12+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.114 kcal/mol

Physical Properties
Molecular Weight: 326.807 g/mol	logS: -4.0211	SlogP: 3.57299	Reactive groups: 0

Topological Properties
Globularity: 0.103663	Sterimol/B1: 2.18328	Sterimol/B2: 3.1722	Sterimol/B3: 4.57057
Sterimol/B4: 7.45011	Sterimol/L: 16.3959

Surface and Volume Properties
Accessible surface: 550.896	Positive charged surface: 303.168	Negative charged surface: 247.728	Volume: 310.875
Hydrophobic surface: 471.993	Hydrophilic surface: 78.903

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 0
Chiral centers: 2

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.