MMsINC Database Search


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MMsINC code: MMs01123063

Type: Neutral
Formula: C₁₆H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)NCC

InChI:

InChI=1/C16H19ClN4O2/c1-2-18-16(22)21-9-3-4-12(10-21)15-19-14(20-23-15)11-5-7-13(17)8-6-11/h5-8,12H,2-4,9-10H2,1H3,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3279 kcal/mol

Physical Properties
Molecular Weight: 334.807 g/mol	logS: -4.615	SlogP: 3.2989	Reactive groups: 0

Topological Properties
Globularity: 0.0637751	Sterimol/B1: 2.25367	Sterimol/B2: 3.34398	Sterimol/B3: 4.00296
Sterimol/B4: 9.33956	Sterimol/L: 17.2326

Surface and Volume Properties
Accessible surface: 592.732	Positive charged surface: 355.29	Negative charged surface: 237.442	Volume: 305.625
Hydrophobic surface: 484.904	Hydrophilic surface: 107.828

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.