MMsINC Database Search


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MMsINC code: MMs02820520

Type: Neutral
Formula: C₂₃H₁₇ClN₄O

SMILES:

Clc1ccccc1COc1ccc(N\C=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C23H17ClN4O/c24-20-6-2-1-5-16(20)15-29-19-11-9-18(10-12-19)26-14-17(13-25)23-27-21-7-3-4-8-22(21)28-23/h1-12,14,26H,15H2,(H,27,28)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.308 kcal/mol

Physical Properties
Molecular Weight: 400.869 g/mol	logS: -6.41286	SlogP: 6.03828	Reactive groups: 0

Topological Properties
Globularity: 0.00122633	Sterimol/B1: 2.32494	Sterimol/B2: 2.42475	Sterimol/B3: 3.28508
Sterimol/B4: 8.51062	Sterimol/L: 21.5754

Surface and Volume Properties
Accessible surface: 683.998	Positive charged surface: 331.28	Negative charged surface: 352.717	Volume: 375.125
Hydrophobic surface: 574.776	Hydrophilic surface: 109.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.