MMsINC Database Search


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MMsINC code: MMs00238628

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc2nc(n(c2nc1C)Cc1ccccc1)C

InChI:

InChI=1/C22H19ClN4O/c1-14-19(26-22(28)17-8-10-18(23)11-9-17)12-20-21(24-14)27(15(2)25-20)13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.065 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.45537	SlogP: 5.26854	Reactive groups: 0

Topological Properties
Globularity: 0.0409602	Sterimol/B1: 2.38711	Sterimol/B2: 2.89901	Sterimol/B3: 4.99904
Sterimol/B4: 7.84929	Sterimol/L: 19.9114

Surface and Volume Properties
Accessible surface: 646.563	Positive charged surface: 349.018	Negative charged surface: 297.545	Volume: 368.375
Hydrophobic surface: 576.243	Hydrophilic surface: 70.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.